I realize that there are some good books about molecular quantum physics recommended here, but now I am looking for a book that tackles the "chemistry" aspect of the molecules more systematically. Here are a few things that I am looking for:

  • Orbital symmetry, and how this affects bonding and reaction. Angle between bonds.
  • Hybridisation. Calculation of the percentage of $s$ and $p$ character of a hybridised orbital.
  • How energy levels of different $3d$ orbitals in a transitional element differ in a complex ion.

To give an example of what I am looking for, here is a paper on this topic: J. P. Foster and F. Weinhold, "Natural hybrid orbitals", J. Am. Chem. Soc. 1980, 102, 24, 7211–7218.

After learning some very theoretical and mathematical quantum mechanics, I am only able to deal with a lot of abstract but simple things, such as harmonic oscillators, potential wells, hydrogen atoms, and possibly helium. I find that despite the large amount of work I have done, I cannot effectively understand papers that are more chemistry-oriented (like the one linked above), which talks about bonds and molecules rather than a single atom. For me, the problem is how to convert theoretical formalism into applications and computational approximations that are useful in physical chemistry. (That paper does not seem to be very hard; it appears that I am just not used to it.)

Could anyone offer some advice on what books I would read?

  • $\begingroup$ There's a reason why the link to included sends to a chemistry journal... $\endgroup$ Feb 19, 2020 at 3:14

1 Answer 1


I strongly recommend Szabo's Modern Quantum Chemistry to all people who would like to learn about the basics of electronic structure theory applied to chemistry. However, that book does not cover explicitly the topics you listed.

A book that links the quantum mechanics for physicists with quantum chemistry is Ideas of Quantum Chemistry by Lucjan Piela. This book starts with the basic of quantum mechanics (Schrödinger Equation, exact solutions and approximate methods) and then go to electronic structure (Hartree-Fock and Post-HF theories, and Density Functional Theory) and molecular bonding. After that, it presents interactions between molecules and with external fields, and some chemical reactions (orbital-controlled reactions among others). Also, it has a chapter on relativistic quantum mechanics (Klein-Gordon and Dirac equations).

On hybridization, you should take a look at Weinhold work on Valence Bond Theory (also explained briefly in the book of Piela). However, most chemistry books cover that topic to some extent. A book that explain hybridization and transition-metal complexes is Orbital Interactions in Chemistry by Albright. This book contains many applied examples of molecular bonding, perturbational molecular orbital theory, symmetry properties of molecules, and different types of chemical reactions and systems. For instance, there are chapters for conjugated systems, solids, transition-metal complexes, clusters and magnetic properties.

  • $\begingroup$ I am looking for a book that treats the so-called "ionic bond" from a quantum mechanics perspective but I have failed to find one. Even asked chem.SE, nothing really came back. $\endgroup$
    – DanielC
    May 19, 2021 at 10:11

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