Ruslan Khafizov asks: I’ve come across your book and I’m thinking of attempting to self-study physical chemistry “as if computers exist”. What would you recommend for a first study of physical chemistry? Here is my recommendation…tl;dr McQuarrie and Simon’s Physical Chemistry: A Molecular Approach is a solid choice…

Actually Ruslan’s question was a bit longer: I wanted to clarify what would be the recommended “main” textbook. The book’s website states “This book is mainly intended to be used in conjunction with an existing physical chemistry text, such as McQuarrie & Simon’s Physical Chemistry: A Molecular Approach” But notes to instructor structured around “Quantum Chemistry and Molecular Thermodynamics textbooks by McQuarrie and Simon”

First some background: Physical Chemistry: A Molecular Approach (aka big red as it is a massive tome of 1360 pages) was published in the mid 1990s, and subsequent revisions were published in the form of two smaller textbooks, which almost divide it in half. McQuarrie’s Quantum Chemistry covers the first half of big red, but adds in a some additional information on computational Hartree-Fock theory. On the other hand, it leaves out some information on qualitative valence bond theory and group theory present in big red. The other half, McQuarrie and Simon’s Molecular Thermodynamics is almost the same as the latter half of big red. The primary difference is that it adds a “intro to quantum mechanics” chapter (the essential ideas from the quantum chemistry or the first half of big red) and coverage of electrochemistry; on the other hand it does not contain coverage of the kinetic theory of gases, chemical kinetics, reaction dynamics, or surface processes. (As an aside, I am currently working on writing a small text that will cover those topics)

From the perspective of relating this to my Intro to Computational Physical Chemistry—either using big red or the two smaller books would be OK. The rough course guide in the Notes to the Instructor and the more detailed class-by-class guide that I used for teaching quantum and for teaching thermo refer to chapter and section numbers in the smaller books.

However, if I was just going to buy one book (and didn’t have to carry it to class), I would just buy big red, especially because it contains the material on the kientic theory of gases and chemical kinetics. From the chapter and section titles in the Table of Contents, the correspondence between the books and the material is very clear. Quantum Chemistry roughly corresponds to chapters 1-11 in Big Red and Molecular Thermodynamics chapter 2 corresponds to Big Red chapter 16 …with subsequent chapters continuing this correspondence through Big Red chapter 26.

In terms of background: What I like about the McQuarrie and Simon series (big red or otherwise) is that it is relatively self-contained with respect to both mathematics and physical concepts. I’ve occasionally had mathematics students (without prior physics or chemistry coursework) successfully take the class. It is almost ideally suited for this audience, as it tends to be more mathematically rigorous than many other textbooks.

A random thought for groking quantum mechanics: I really like the Leonard Susskind’s Quantum Mechanics: The Theoretical Minimum for conveying the core ideas of quantum mechanics in linear algebraic form.