Best physical chemistry books according to redditors

We found 80 Reddit comments discussing the best physical chemistry books. We ranked the 35 resulting products by number of redditors who mentioned them. Here are the top 20.

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Top Reddit comments about Physical Chemistry:

u/njraymondi · 668 pointsr/pics

Here are all 4 books for less than $170 total

u/ninjafizzy · 239 pointsr/funny

All of the books I can see from top to bottom on Amazon:

  1. http://www.amazon.com/Elements-Chemical-Reaction-Engineering-Edition/dp/0130473944 -- used price: $90.98.
  2. http://www.amazon.com/Molecular-Thermodynamics-Donald-McQuarrie/dp/189138905X/ref=sr_1_1?s=books&ie=UTF8&qid=1407531821&sr=1-1&keywords=molecular+thermodynamics -- used price: $70.00 (paperback is $29.99)
  3. http://www.amazon.com/Physical-Chemistry-Molecular-Donald-McQuarrie/dp/0935702997/ref=sr_1_1?s=books&ie=UTF8&qid=1407531925&sr=1-1&keywords=physical+chemistry+a+molecular+approach -- used price: $72.44 (paperback is $42.65)
  4. http://www.amazon.com/Quantum-Physics-Molecules-Solids-Particles/dp/047187373X/ref=sr_1_1?s=books&ie=UTF8&qid=1407532022&sr=1-1&keywords=quantum+physics+of+atoms+molecules+solids+nuclei+and+particles -- used price: $52.66
  5. http://www.amazon.com/Introduction-Chemical-Engineering-Thermodynamics-Mcgraw-Hill/dp/0073104450/ref=sr_1_1?s=books&ie=UTF8&qid=1407532094&sr=1-1&keywords=introduction+to+chemical+engineering+thermodynamics -- used price: $129.96 (paperback is $84.38)
  6. http://www.amazon.com/Organic-Chemistry-8th-Eighth-BYMcMurry/dp/B004TSKJVE/ref=sr_1_5?s=books&ie=UTF8&qid=1407532227&sr=1-5&keywords=organic+chemistry+mcmurry+8th+edition -- used price: $169.33 (paperback is $79.86)
  7. http://www.amazon.com/Elementary-Differential-Equations-William-Boyce/dp/047003940X/ref=sr_1_7?ie=UTF8&qid=1407532549&sr=8-7&keywords=Elementary+Differential+Equations+and+Boundary+Value+Problems%2C+9th+Edition+solutions -- used price: $8.00
  8. http://www.amazon.com/Numerical-Methods-Engineers-Sixth-Edition/dp/0073401064/ref=sr_1_1?ie=UTF8&qid=1407532859&sr=8-1&keywords=numerical+methods+for+engineers+6th+edition -- used price: $47.99 (paperback is $22.48)
  9. http://www.amazon.com/Applied-Partial-Differential-Equations-Mathematics/dp/0486419762/ref=sr_1_5?s=books&ie=UTF8&qid=1407532927&sr=1-5&keywords=applied+partial+differential+equations -- used price: $8.32 (paperback is $1.96)
  10. http://www.amazon.com/Transport-Phenomena-2nd-Byron-Bird/dp/0471410772/ref=sr_1_1?s=books&ie=UTF8&qid=1407533036&sr=1-1&keywords=transport+phenomena+bird+stewart+lightfoot+2nd+edition -- used price: $28.00
  11. http://www.amazon.com/Basic-Engineering-Data-Collection-Analysis/dp/053436957X/ref=sr_1_2?s=books&ie=UTF8&qid=1407533106&sr=1-2&keywords=data+collection+and+analysis -- used price: $80.00
  12. http://www.amazon.com/Calculus-9th-Dale-Varberg/dp/0131429248/ref=sr_1_1?s=books&ie=UTF8&qid=1407533219&sr=1-1&keywords=calculus+varberg+purcell+rigdon+9th+edition+pearson -- used price: $11.97 (paperback is $2.94)
  13. http://www.amazon.com/Elementary-Principles-Chemical-Processes-Integrated/dp/0471720631/ref=sr_1_1?s=books&ie=UTF8&qid=1407533286&sr=1-1&keywords=elementary+principles+of+chemical+processes -- used price: $161.72
  14. http://www.amazon.com/Inorganic-Chemistry-4th-Gary-Miessler/dp/0136128661/ref=sr_1_1?s=books&ie=UTF8&qid=1407533412&sr=1-1&keywords=inorganic+chemistry+messler -- used price: $75.00
  15. http://www.amazon.com/Fundamentals-Heat-Transfer-Theodore-Bergman/dp/0470501979/ref=sr_1_1?s=books&ie=UTF8&qid=1407533484&sr=1-1&keywords=fundamental+of+heat+and+mass+transfer -- used price: $154.99 (loose leaf is $118.23)
  16. http://www.amazon.com/Biochemistry-Course-John-L-Tymoczko/dp/1429283602/ref=sr_1_1?s=books&ie=UTF8&qid=1407533588&sr=1-1&keywords=biochemistry+a+short+course -- used price: $139.00 (loose leaf is $115)
  17. http://www.amazon.com/Separation-Process-Principles-Biochemical-Operations/dp/0470481838 -- used price: $93.50 (international edition is $49.80)
  18. http://www.amazon.com/University-Physics-Modern-13th/dp/0321696867/ref=sr_1_1?s=books&ie=UTF8&qid=1407545099&sr=1-1&keywords=university+physics+young+and+freedman -- used price: $83.00

    Books & Speakers | Price (New)
    ---|---
    Elements of Chemical Reaction Engineering (4th Edition) | $122.84
    Molecular Thermodynamics | $80.17
    Physical Chemistry: A Molecular Approach | $89.59
    Quantum Physics of Atoms, Molecules, Solids, Nuclei, and Particles | $128.32
    Introduction to Chemical Engineering Thermodynamics (The Mcgraw-Hill Chemical Engineering Series) | $226.58
    Organic Chemistry 8th Edition | $186.00
    Elementary Differential Equations | $217.67
    Numerical Methods for Engineers, Sixth Edition | $200.67
    Applied Partial Differential Equations | $20.46
    Transport Phenomena, 2nd Edition | $85.00
    Basic Engineering Data Collection and Analysis | $239.49
    Calculus (9th Edition) | $146.36
    Elementary Principles of Chemical Processes, 3rd Edition | $206.11
    Inorganic Chemistry (4th Edition) | $100.00
    Fundamentals of Heat and Mass Transfer | $197.11
    Biochemistry: A Short Course, 2nd Edition | $161.45
    Separation Process Principles: Chemical and Biochemical Operations | $156.71
    University Physics with Modern Physics (13th Edition) | $217.58
    Speakers | $50.00

    Most you can get is $1476.86 (selling all of the books (used and hard cover) in person), and if you sell it on Amazon, they take around 15% in fees, so you'll still get $1255.33. But wait...if you sell it to your university's book store, best they can do is $.01.

    Total cost: $2832.11 (including speakers)

    Net loss: -$1355.25 (books only). If sold on Amazon, net loss: -$1576.78 (books only). Speakers look nice; I wouldn't sell them.

    Edit: Added the two books and the table. /u/The_King_of_Pants gave the price of speakers. ¡Muchas gracias para el oro! Reminder: Never buy your books at the bookstore.

    Edit 2: Here are most of the books on Library Genesis
    Thanks to /u/WhereToGoTomorrow
u/Yuktobania · 16 pointsr/worldnews

Chemistry has some expensive textbooks (each separate word is its own link)

u/AuntieMarkovnikov · 8 pointsr/chemistry

There's a book titled "Chemical Applications of Group Theory"

https://www.amazon.com/Chemical-Applications-Group-Theory-3rd/dp/0471510947

u/freetacos · 7 pointsr/chemistry

Cotton's "Chemical Applications to Group Theory" is pretty much the basis for all undergraduate classes that teach group theory. It's expensive though, and probably not the first book you'll want to read on the subject.

I would recommend Bertolucci's "Symmetry and Spectroscopy". It has a lot of great info, and is only $15.

Some good online sources (not all notes are about group theory, so pick and choose what will help you):

http://ocw.mit.edu/courses/chemistry/5-04-principles-of-inorganic-chemistry-ii-fall-2008/lecture-notes/
http://chemistry.caltech.edu/courses/ch112/syllabus.html
Under "Symmetry in Chemistry"

You should also have a working knowledge of matrix algebra. If you want to look into the subject deeper, a good understanding of linear algebra will help.

u/jdcl · 4 pointsr/chemistry

Don't be too nervous, it's the biggest weed out class and gets a bad reputation for this alone. Perhaps many students who like the idea of chemistry and are not comfortable in math are talking. The fact you're even trying to get ahead means you're the type of student that will be okay. Think of it like a math class for chemistry, outside practice is required.

I can only speak for the thermo semester, I'm finishing that up right now and doing quantum in the fall. Brush up on calc III partial derivatives, specifically with fractions. You'll probably dive head first into gas law partials if thermo is your first semester. They're not even that complex, you just have to be methodical/neat when doing them. Also integration, look up the derivations of root mean square, mean speed etc. If your'e iffy on integration, practice those too.

​

Resources that really helped me:

  • MIT's website has decent free notes that breakdown core concepts if your professor lacks in the detail department. https://ocw.mit.edu/courses/chemistry/5-60-thermodynamics-kinetics-spring-2008/lecture-notes/
  • This youtube channel is gold for pchem/physics, just use the channel search function since he has so many. https://www.youtube.com/user/ilectureonline/playlists
  • I bought the McQuarrie book (https://www.amazon.com/Physical-Chemistry-Molecular-Donald-McQuarrie/dp/0935702997) and it helps in some areas that Atkins lacked.
  • Little known but golden book for an undergrad, Essentials of Physical Chemistry by Don Shillady. Really helped me in the beginning. He writes it for undergrad level knowledge and is able to explain in plain English what the intuition should be, mathematically as well. https://www.amazon.com/Essentials-Physical-Chemistry-Don-Shillady/dp/1439840970

    If the Atkin's book doesn't cut it, usually another university's website will have plenty of material that explains it in other words, just need to Google it.

    ​

    As mentioned, it's a math class for chemistry. Go to the back of the book and solve all different types of problems. Write down on the paper, in english, what a step means if you don't understand initially why it happens. I used Chegg to backwards engineer most problems, wrote down The Why, and then owned the problem solving approach for the future.

    ​

    I only have one more test/ACS final left, I have over a 100% average right now and an A in lab while taking 21 credits with research, tutoring etcetc everyone will have an excuse why it sucks. I'm not inherently good at math either, I just practice. It's all doable, you just need to work some on your own and ask your professor a million questions. They will likely be so smart they don't realize they skip things. They may also be happy someone gives a damn in that class.

    Sorry for the long response, but I hope this helps. I often feel dragged down by my peers complaining or instilling fear for classes, just do your own thing.
u/KalEl1232 · 4 pointsr/chemistry

Classes to consider should include:

  • Math: up through partial differential equations. Many undergraduate programs in chemistry are happy to let you stop after taking multivariate calculus. But to get into the meat of quantum, PDEs is suggested.

  • Chemistry: As /u/Kalivha said, computational chemistry, spectroscopy, solid state, and statistical mechanics. I'd go a step further and add inorganic chemistry to the list. You'll get a good smattering of MO theory, crystal lattice theory, and the like.

  • Physics: a more intense variety of quantum mechanics would be offered in the physics department, so do check into this if you are semi-serious.

  • Good texts: McQuarrie is a gold standard. My personal favorite is Atkins and de Paula's Physical Chemistry. They go into - in some places, at least - absurd detail, which tends to help people. For inorganic, look into Miessler and Tarr's Inorganic Chemistry.

    Happy hunting!
u/[deleted] · 3 pointsr/chemistry

I do chemistry at Warwick and absolutely love it here. The department falls a bit in the rankings due to student satisfaction but it's all bullshit. It's a great university and the chem department has great research facilities and brand new undergraduate teaching labs.

In terms of pre-reading i would recommend this http://www.amazon.co.uk/Chemical-Reactions-Happen-James-Keeler/dp/0199249733
I found it a good transition from alevel to university

u/youngleaves · 3 pointsr/chemistry

Along with Engel/Reid the course I took required Applied Mathematics for Physical Chemistry which you can find used for pretty cheap. It gives you a basic rundown of mathematical concepts with examples relating to phys chem. Of course, if your school does pchem in the same sequence as mine (2 semesters intro pchem, quantum, and then spectroscopy), you'll only need multivariable calculus (cal 3) for the first 2 semesters. Differential equations is needed (and should be taken before) quantum.

u/grimmra2 · 3 pointsr/chemistry

Cotton's Chemical Applications of Group Theory is a decent resource.

In short, the symmetry of a state is the direct product of the irreducible representations of all of the orbitals occupied in that state. A full orbital only contributes the totally symmetric representation because the direct product of any irreducible representation with itself is the totally symmetric rep. Because of that fact, you only have to really take the direct product of the partially full orbitals to determine the symmetry of a state.

This web page also has some useful information about the octahedral group, including the product tables.

u/posinegi · 3 pointsr/chemistry

It entirely depends on what you want to do. Everyone here so far is suggesting QM techniques, I use molecular dynamics for free energy simulations and algorithm development. If you are looking to use classical mechanics, i would suggest this and this.

Also a good understanding of Statistical Mechanics is a must, so check out this (google it). If you are looking for a free MD engine GROMACS and NAMD are free and would suggest on NAMD over GROMACS because the code seems to cut a lot of corners, but I use neither.

If this is more along the lines of what you are looking to do, feel free to pm me.

u/bananajr6000 · 3 pointsr/exmormon

The wiki was the fucking reference that shows the textbook reference

You are being an unreasonable, close-minded asshole.

UPAC. Compendium of Chemical Terminology, 2nd ed. (the "Gold Book"). Compiled by A. D. McNaught and A. Wilkinson. Blackwell Scientific Publications, Oxford (1997). XML on-line corrected version: http://goldbook.iupac.org (2006-) created by M. Nic, J. Jirat, B. Kosata; updates compiled by A. Jenkins. ISBN 0-9678550-9-8. doi:10.1351/goldbook.

http://www.amazon.com/Physical-Chemistry-David-W-Ball/dp/1133958435/ref=sr_1_2?ie=UTF8&qid=1398351704&sr=8-2&keywords=Physical+Chemistry%2C+textbook+by+David+W.+Ball%3A+Chemistry%2C+Physical+chemistry (Search inside this book for Eyring)

http://www.amazon.com/Computational-Chemistry-Introduction-Applications-Molecular/dp/9048138612/ref=sr_ob_1?s=books&ie=UTF8&qid=1398351980&sr=1-1 (Search inside for Eyring)

http://www.academia.edu/3600599/The_many_footprints_of_Henry_Eyring Not a book, but a good read

He also wrote textbooks himself, but I don't care to do the work to look them up for someone who asks for one textbook reference and then mocks the source of where I found that textbook.

Fuck you.

u/bigone97 · 3 pointsr/chemistry

Atkins' Molecules and Why Chemical Reactions Happen? are great reads, The latter requires A2 knowledge at least, but it's an interesting read, it introduces a few first year topics but you should be fine anyway. Atkins' Molecules is a much easier read and written so well, there's some pretty interesting molecules you'll encounter in the book as well.

There's also this textbook called A-level Chemistry by E.N. Ramsden, this textbook is pretty old most school libraries have it (my secondary school and 6th form both had it). I used it during A2 as a reference book and it has some really good questions if you want a proper challenge, only problem is that it doesn't have all the answers to the questions so you will have to go to your teacher (this is good anyway, you'll get a better UCAS ref) for the answers.

u/PortofNeptune · 3 pointsr/Physics

Chandler's Intro to Statistical Physics serves well as a first text in that subject. I found it easier to follow than other texts at that level.

UCSD provides an excellent, free ebook for their quantum courses.

u/gct1016 · 3 pointsr/chemistry

My p-chem professor recommended a book called Applied Mathematics to help with the math in the course. I haven't needed to use it just yet but I skimmed through it and it looks like a huge help. Maybe try that?

Edit: spelling

u/wygibmer · 2 pointsr/chemistry

Ken Dill has the easiest to follow stat mech book I have encountered. McQuarrie has lots of good problems to work through. David Chandler is the shortest, and simultaneously most brilliant and difficult work on the subject I have read. His brief review of thermodynamics in the first couple chapters is fantastic if you only have a day or two to get back on the horse.

u/doodbun · 2 pointsr/PhilosophyofScience

In the context of nonequilibrium thermodynamics, pattern formation in complex systems and order at the edge of chaos, several introductory/intermediate books come to mind, in particular from the Brussels' school. For a start one could go with

Prigogine - The End of Certainty

Nicolis, Prigogine - Exploring Complexity

Kauffman - The Origins of Order

For something directly from one of the giant of chaos theory, maybe one could go with

Lorenz - The Essence of Chaos

u/Platypuskeeper · 2 pointsr/chemistry

Learning programming is good. C++ is always a good language to know (and you more or less get C as a bonus) Structured/Object-Oriented programming languages are all fairly similar (and constitute all the most used ones) Basically it's more important to learn to program than which language, as learning another language is relatively easy once you understand the concepts well. In this day and age, knowing programming is good for anyone in science, anyhow. Some basic course on numerical methods (i.e. solving math problems on computers) would be a good idea too.

As it were, a lot of stuff is still written in Fortran though (in particular in QC), which is rather ancient as far as programming languages go. But it's probably better to learn a modern language before learning Fortran (which, compared to C++ is mostly a subset, akin to C).

Jensen's book (which cyrus linked to) is a pretty good introductory overview of the field. Levine's "Quantum chemistry" is introductory and still relatively broad, but a bit more in-depth book on QC in particular. I'm also partial to Piela's book, which I like for being rather conceptual and descriptive rather than formula-laden. Koch's DFT book is a good one on DFT in particular. Parr and Yang is the polar opposite - very mathematical, but something of a 'bible' for anyone who wants to get into the actual method development side of stuff, although not for the faint-hearted. Szabo and Ostlund is still popular, but IMO dated and not as useful as newer books. It's also relatively mathematical. Helgaker's tome, a more advanced book, is one of few that actually goes into some detail about the computational methods used. (With QC, you could read most of the books above and still be fairly clueless about how to actually write a program to do anything other than the most basic Hartree-Fock calculation)

Although pricey, I liked McQuarrie's book on thermodynamics a lot. It's all you'd need in that area to get you from undergrad to grad level.

If you intend to go into the QC side of theo-chem, learning as much math and quantum as possible is recommended. (although relativistic quantum mech and QFT would be strictly voluntary) How much you'll need depends on what you want to do though; MM/MD methods are theoretically/mathematically a lot simpler than QC methods, and if you're more into 'applied' QC rather than method development, there's less need to know about the fine details, too. But it's good to keep your options open, and lacking the necessary maths skills is certainly a barrier-to-entry for theochem. In particular for those from chemistry backgrounds, who typically have studied less math.

(I was a chemistry undergrad, but I took all the physics students' maths courses. So I can attest to both having had use of most of it, and that it certainly helped me get into grad school.)

u/Somnif · 2 pointsr/AdviceAnimals

We used a general P-chem textbook I'm afraid, and either focused only on questions that were biological in nature, or the professor used them as jumping off points for biologically-relevant examples.

https://www.amazon.com/Physical-Chemistry-9th-Peter-Atkins/dp/1429218126

(I personally used the "international" edition which was far cheaper)

u/purenitrogen · 2 pointsr/askscience

I've thought about learning some of it off of wikipedia, but I feel like the first article I read with spring up about 30 more articles I need to read to understand the first. I purchased this book which has a chapter or two on quantum mechanics, dealing with the wave nature of matter.

Do you have any recommendations on a decent introductory book? My class is using Quantum Chemistry by McQuarrie if you're familiar.

u/sneddo_trainer · 2 pointsr/chemistry

The thermal energy and entropy components can be fairly large, however if you're looking at quantities that involve differencing the free energies I've found a lot of the times they cancel fairly well (for reactions in particular). Note this is anecdotal, you should still redo them but just bear in mind those results you're building on may not be so different to what you get from doing it properly. I remember finding this doc really useful. Gaussian whitepapers are usually pretty good in my experience.
Solvation is a whole other pain (can completely change a reaction free energy surface) and I would recommend that at any point that you can compare a computed free energy to an experimental value you do so. I just had to scrap a few calculations because I didn't bother to look up the correct solvation free energy for hydroxide.

Edit: I learned from This book which will almost definitely be in your university library.

u/just_a_quantum_dot · 2 pointsr/chemistry

That might indeed be the case. Is it this one?

u/_morvita · 2 pointsr/chemistry

Frank Jensen's Introduction to Computational Chemistry is, in my opinion, one of the best books out there for computational chemistry. Jensen's book does a great job introducing the concepts and equations in a way that doesn't feel like you need years of background in math and physics to understand. This book lived on my desk while I was in grad school. From what I've seen, most university libraries have a copy of it in their collection.

There are books out there that go into far more detail about the various methods and give detailed mathematical proofs, like Ira Levine's Quantum Chemistry, but those are very dense and, even as someone with a PhD in the field, intimidating.

u/thebillywayne · 2 pointsr/chemhelp

This is a really great book. Not sure how "undergraduate" it is. But I'm not sure just how undergraduate chemical kinetics, as subject all to its own, is either. The mathematics is not the simplest.

But this book will cover any topic. It's very thorough.

I'd also recommend McQuarrie's PChem book. It has a very clear section on kinetics. And it's my favorite PChem book, but only just nudging out Atkins.

u/Mezzezo · 2 pointsr/chemhelp

Well, it is a combination of organic chemistry (questions IV,V and VI) and inorganic chemistry (II). Question I is a basic chemistry question.

Question III is maybe inorganic, but could be thermodynamic as well. It depends on where you get the question. I have gotten similar questions in courses about thermodynamics and inorganic chemistry.

I'm not sure what basic books could be useful for you. For my bachelor I use the books organic chemistry and Physical chemistry. These books are quite advanced, I don't know if it helps you in anyway. But this is at least a start.

Sorry, couldn't find a book for inorganic chemistry. (don't know the writer and I can't get to my books unfortunately)

Good luck with learning chemistry!

u/SlothMold · 2 pointsr/booksuggestions

Engel & Reid was the standard I was taught from, and I thought it was relatively easy to follow for a chemistry textbook. It's generally split in two: Thermodynamics and Quantum. For self-study, you should definitely get the solutions manuals. It may be worth checking the internet for errata in the solutions manual. I know our (excellent) professor got some free books for firing off a correction.

Also, Paul's Online Math Notes if you need to brush up on calc.

...Any chance you need polymer recommendations too?

u/tim2422 · 2 pointsr/chemistry

Why Chemical Reactions Happen by Keeler and Wothers is a very readable introduction to the theory underlying all of chemistry: Molecular Orbital Theory. I read it before starting my undergrad, and its what swayed me to chemistry over physics! All the fundamental theories of chemistry are rooted in quantum mechanics, using some really neat concepts! Well worth a read if you're familiar with high school chemistry!

u/alpastortacos · 2 pointsr/pics

Found all these books for less than 250, don't buy books at the bookstore
first, second, third, fourth

u/jlg1567 · 2 pointsr/chemhelp

I highly recommend this book: https://www.amazon.com/gp/product/0131008455/ref=oh_aui_search_detailpage?ie=UTF8&psc=1 It really saved me when I took physical chemistry after only having taken Calc 1.

u/hasbrochem · 2 pointsr/exmormon

That is great that you love to read, one of the greatest gifts my tbm parents ever gave me. If you want something that will help give a better perspective on ST I would recommend The Problem with Physics by Lee Smolin. He worked in ST and has since moved onto other areas (he's also very nice if you ever get the chance to meet him), but this book is written such than a lay person can read and mostly understand what he talks about.

To get to ST at the level you can do something meaningful with it you'll need a solid calculus, partial differential equations, linear algebra, abstract algebra (mostly the ideas of groups, double groups, and certain Lie algebras), and topology background (you can usually find books on these topics that are geared toward physicists as not everything mathematicians care about is needed for the physics side). For the physics you should have, though it's not absolutely needed just useful for certain ideas, classical mechanics and electromagnetism. You'll need the basic QM, there's a good Intro to QM by David Griffiths, but you'll need calculus down to tackle this. You'll also need special and general relativity. Essentially a physics degree with a large emphasis in mathematics. Probably not what you wanted to hear.

If you're interested in this area, I would highly recommend not focusing on ST (others may say differently) but rather on QM in general. There are many facets of it at that are fascinating and a lot we still don't know. Not only that, but finding ever better ways to solve the fundamental equations is where a lot of work is also being done which is non-trivial and I find quite interesting as well.

Another area in this field (no pun intended) where more work needs to be done is scientific writing about these topics for a more general audience. This requires knowledge about the topics but also an ability to communicate them to those that may not have the same background (something scientists are not always that great at doing). I'm not sure if that would be of interest to you, though. I also have interests, myself, in the more recent history of QM and the various developments in the field, as this is not as well documented (I'm talking about the more obscure side paths that most people don't usually hear about even though they can have tremendous impacts later down the road).

u/speckledlemon · 2 pointsr/comp_chem

> Is there an easy (without much math) explaination about how a frequency analysis is done?

Sure, but allow me a little bit of math to demonstrate the concept. If you don't understand it, try skipping to the next block of text.

You're performing a harmonic frequency analysis, where the potential energy of a one-dimensional harmonic oscillator is given by

[(; E = \frac{1}{2} k x^2, ;)]

the potential at a given point is

[(; V = \frac{\partial E}{\partial x}, ;)]

and the force (or gradient) is the negative of the potential (a matter of convention, it varies)

[(; F = -V = -k x, ;)]

which hopefully you recognize as Hooke's law. Now, we are interested in solving for [;k;], the force constant, which is directly related to the frequency of the system by

[(; \nu = \sqrt{\frac{k}{m}}. ;)]

Mathematically, to get the force constant [;k;] from our original energy equation, differentiate one more time to give

[(; k = \frac{\partial^{2} E}{\partial x^{2}}. ;)]

This is where I'll leave out the most of the gory details, particularly the constant prefactors, but clearly we are not interested in the one-dimensional problem, but a [;3N;]-dimensional problem, because that's how many atoms there are. The equation now looks like

[(; H{ij} = \frac{1}{\sqrt{m{i}m{j}}} \frac{\partial^{2} E}{\partial x{i} \partial x{j}} ;)]

where [;i,j;] run over all [;3N;] Cartesian coordinates and [;H
{ij};] is the mass-weighted Hessian, the eigenvalues of which give the force constants. Phew.

> From my NWChem output it seems like it's going through every atom in the molecule and does 6 calculations for each atom (labeled 1(+), 1(-), 2(+), 2(-), 3(+) and 3(-)) with energy gradients for each atom as result. What is the program doing with each atom (putting into 6 different states?) and how does it get the frequencies from that?

Now, one thing I neglected to mention above is where the energy expression in the derivative comes from. The very first equation is only used to help define how one would get the force constants. The energy is the quantum chemical chemistry; this is the most general form, so it could be Hartree-Fock, DFT, MP2, CCSD, you name it. These quantum chemical methods have well-defined energy expressions, which in theory can be differentiated twice with respect to nuclear displacements. This results in a closed-form equation which can be solved exactly, but in the case of wavefunction methods this expression is usually very large, so implementing it is very difficult and computationally tends to require a large amount of memory. You may have noticed that for HF and most DFT calculations the frequency part doesn't do all these other calculations, because the exact derivative expression is simple enough that it can be coded up. The alternative is to recognize that

[(; \frac{\partial^{2} E}{\partial x{j} \partial x{i}} = \frac{\partial}{\partial x{j}} \left( \frac{\partial E}{\partial x{i}} \right) ;)]

which is the reason why all that expository math from before is useful. If no exact 2nd derivative is available, but a 1st derivative is, then the 2nd derivative can be obtained by analytically calculating the 1st derivative (gradient) at finite difference points, where the other derivative is taken by displacing a nuclear coordinate. Most programs have MP2 or RI-MP2 and CCSD analytic gradients, but not analytic (exact) frequencies. The +/- is because central difference is being performed, not forward as you might have learned in school. When you read about "numerical frequencies" in the literature, this is what's being performed. In the case of CCSD(T) frequencies, almost always only energies are available, so finite difference needs to be performed along two coordinates, which usually leads to hundreds of energy calculations.

So, all [;3N;] Cartesian coordinates are being displaced forwards and backwards, and because the gradient can be represented as a giant vector, all of these vectors can be arranged into the [;H;] matrix above.

> Are there books explaining things like that (geometry optimization, frequency analysis and so on) for chemists?

Yes. The text I most strongly recommend is actually Exploring Chemistry with Electronic Structure Methods. Older copies are, uh, easy to find, the explanations are clear, and the examples are practical. Even if you don't use Gaussian most of it is very transferable to other packages. Think of it as a workbook. Another one, which is short but dense is Jan Jensen's Molecular Modeling Basics, also meant for practitioners. Chris Cramer's book and Frank Jensen's books are both good, but might be more than you want. David Young's book is very broad in scope while being short, so it might leave you wanting more detail.

Another resource that I'll plug is the Chemistry Stack Exchange, where more involved questions like this fit in nicely, though I'm a bit biased since I'm always hoping for more computational chemistry questions there.

u/pimpinlatino411 · 2 pointsr/chemistry

None exist. But if you must, Cotton's book is obviously top notch.
Alternatively, one taught from a math perspective might be good.

https://www.amazon.com/Chemical-Applications-Group-Theory-3rd/dp/0471510947

u/LordStryker · 2 pointsr/askscience

For computational chemistry:

You will need to have a solid understanding of Quantum Chemistry. The two commonly used books for this is the following...

Quantum Chemistry: 6th ed. by Levine

Modern Quantum Chemistry by Szabo.

Honestly don't worry too much about the newest edition of Levine. I've been using the 5th edition and not much has changed. Szabo is published by Dover so its dirt cheap.

For actual computational chemistry, Cramer does a decent job.

u/bystandling · 2 pointsr/math

I have a book called "Applied Mathematics in Physical Chemistry" by James R. Barrante. It is a comprehensive review and most of its examples are motivated by chemical problems. However, don't use it to teach yourself calculus -- use it to brush up on the calculus in context.

It also teaches matrices, vectors, etc. (Again, in context, but it should not be used for the first time you meet the topic.)

u/ferr0cene · 1 pointr/chemistry
u/ParticleCannon · 1 pointr/pics

Elements of Chemical Reaction Engineering, $135 new

Physical Chemistry, 9th edition (newer), $74 used (out of print)

Separation Process Principles, $121 new

I have a hard time believing that basic Chemistry book is $670

edit: someone beat me to it, the chemistry book is not $670, its $50

u/eggsrok · 1 pointr/Biophysics

McQuarrie's Stat. Mech. text would likely serve you well...

u/Kracatoan · 1 pointr/chemistry

I've always found Atkins' Physical Chemistry to be fairly decent - and QM is one of his stronger areas.

u/gronkkk · 1 pointr/chemistry

You're not clear about what you want to learn in chemistry -- do you want to do more practical stuff (organic synthesis / physical chemistry) or do you just want to know how molecules/atoms behave (organic chemistry ,biochemistry, physical chemistry , quantummechanics?

Wrt to doing synthesis 'on your own': these days, doing chemistry outside a lab is seen as something 'very dangerous', because only trrrrists and clandestine drug-making chemists are interested in chemistry.

u/RaymonBartar · 1 pointr/chemistry

Well I posted this in another thread, but here you go.

Greenwood and Earnshaw Chemistry of the elements - This is pretty much prefect for main group chemistry.
http://www.amazon.co.uk/Chemistry-Elements-N-N-Greenwood/dp/0750633654/ref=sr_1_1?ie=UTF8&qid=1345966730&sr=8-1

Atkins Physical - This is okay and pretty useful as it is full of questions. There's a smaller version called 'Elements of Physical Chemistry'
http://www.amazon.co.uk/Atkins-Physical-Chemistry-Peter/dp/0199543372/ref=sr_1_1?s=books&ie=UTF8&qid=1345966803&sr=1-1

Clayden Organic Chemistry - A very good guide to organic chemistry, however the lack of questions in the new edition is a bit annoying.
http://www.amazon.co.uk/Organic-Chemistry-Jonathan-Clayden/dp/0199270295/ref=sr_1_2?s=books&ie=UTF8&qid=1345967204&sr=1-2

Hartwig Organotransitional Metal Chemistry - Very good but goes a little beyond most chemistry degrees if not focussing on organometallic chemistry.
http://www.amazon.co.uk/Organotransition-Metal-Chemistry-Bonding-Catalysis/dp/189138953X/ref=sr_1_1?s=books&ie=UTF8&qid=1345967182&sr=1-1

For cheap and detailed books on a very specific subject the Oxford Chemistry Primers are extremely useful.
http://www.amazon.co.uk/s/ref=nb_sb_noss_1?url=search-alias%3Dstripbooks&field-keywords=oxford+chemistry+primers&x=0&y=0

u/iscreamtruck · 1 pointr/chemistry

It's not a light read. it covers the core fundamentals of electrochemistry including mass transport, diffusion, and migration of charge at electrode interfaces, as well as, practical application of electrochemical techniques which include but aren't limited to polarography, cyclic volametry and other sweep/step techniques. The book focuses on the mathematical derivations of many important benchmark equations like cotrell and rendall-sevich which are used extensively. the proofs can be a bit challenging to follow without a decent background in calculus (diff. eq. helps too) but even if the derivations are lost, the important equations still hold true.

if you're looking for an introductory text for redox couples using electrochemistry you might be better off consulting a sophomoric text like Brown; Chemistry: The Central Science - Chapter 20 or Atkins' - Physical Chemistry - Chapter 7 & 25

don't hold me to those chapters... they could have changed from edition to edition.

u/PM_BACON · 1 pointr/askscience
u/sasha_b · 1 pointr/Exurb1a

Started thinking about complexity before it went mainstream on exurb1a channel.

Couple things I wanted to point out about this topic:

  1. Besides being the most complex system in the world, humanity is also a great producer of complexity. Our biological firmware constantly tells us to have sex and create new structuraly-complex humans. We are obsessed with technological progress and we do not want to stop. All in the name of complexity. Which brings us to:

  2. We should not separate humanity from universe. We are part of it, and we are just another step on creating complexity in it. Baryons → Atoms → Molucles → Life → Brain → ?. Each step was designed to create next one, so are we.

  3. There is a cool book on if, if you want to get into theoretical mechanics and stuff: https://www.amazon.com/Exploring-Complexity-Introduction-Gregoire-Nicolis/dp/0716718596
    Also this article: http://www.scottaaronson.com/blog/?p=762

  4. If all stars and stuff(baryonic matter) will burn down, entropy will increase only by ~1%(this is actually from the book above). So universe is pretty much almost done with entropy creation.

u/FoolishChemist · 1 pointr/chemistry

This is a really good book

http://www.amazon.com/Chemical-Thermodynamics-Applications-Bevan-Ott/dp/0125309902

This is another excellent book which has additional pchem topics as well

http://www.amazon.com/Physical-Chemistry-Ira-Levine/dp/0072538627/

u/treeses · 1 pointr/Physics

Cramer's Essentials of Computational Chemsitry has a chapter on molecular mechanics that doesn't require too much math/physics. Its a pretty readable book with lots of practical information.

Edit: Sorry, I misread your post and confused molecular dynamics as molecular mechanics. Either way Cramer's book might still be useful to you. Paul Houston's book Chemical Kinetics and Reaction Dynamics has a decent introduction to molecular reaction dynamics that may apply to your work and again isn't too math/physics heavy. What type of systems are you studying?

u/orthocresol · 1 pointr/chemistry

I'm at Oxford and doing pretty decently. I suspect other universities may not go into such depth with maths, so take my list with a pinch of salt, I was just listing the stuff you would have found useful and relevant for chemistry. The booklet that Birmingham gave is a very good outline. I think there is a chance you might need slightly more than that when it comes to the actual chemistry (depending on how in-depth you go with proofs and stuff like that - I don't know how it will be for you) but as a starting point that's very good.

I'm actually not from the UK so I don't know exactly how your A-level syllabus is partitioned. However you definitely do need a fair bit of A level maths. In particular calculus is very important.

Yes, thermodynamics gets much more rigorous and rigour necessarily involves mathematics. A level chemistry has many lies and simplifications. Whether you find it interesting is really up to you! P/S when you start university, use a physical chem textbook that isn't Atkins. I recommend Levine (you can probably find a PDF online). Atkins is great if you understand the topic and are trying to revise / get new insights but reading it for the first time is very difficult

u/bluezor · 1 pointr/chemistry

Applied Mathematics for Physical Chemistry by James R. Barrante, has pretty much everything you're asking for.

link

u/KGP-94 · 1 pointr/chemistry

Highly recommend the Why Chemical Reactions Happen book.. https://www.amazon.co.uk/dp/0199249733/ref=cm_sw_r_cp_apa_i_muitDbJVEXVQ4

Found this useful during my undergrad