Quantum Chemistry – Donald Allan McQuarrie – 1st Edition


After twenty-four years in print, Don has now updated his landmark “”. Perhaps the biggest change in the years since the first edition is the proliferation of computational programs that calculate molecular properties.

McQuarrie has presented step-by-step SCF calculations of a helium atom in Chapter 9 and a hydrogen molecule in Chapter 10, in addition to an entire chapter on the Hartree-Fock method and post-Hartree-Fock for the calculation of molecular properties.

The also uses to encourage the use of an invaluable National Institute of and (NIST) website that lists experimental data and the results of various ab initio calculations for hundreds of molecules.

Table of Content

1. The Dawn of the Quantum Theory
A. Complex Numbers
2. The Classical Wave Equation
B. Probability and Statistics
3. The Schr\"{odinger Equation and a Particle in a Box
C. Vectors
4. The Postulates and General Principles of Quantum Mechanics
D. Series and Limits
5. The Harmonic Oscillator and Vibrational Spectroscopy
E. Spherical Coordinates
6. The Rigid Rotator and Rotational Spectroscopy
F. Determinants
7. The Hydrogen Atom
G. Matrices
8. Approximation Methods
H. Matrix Eigenvalue Problems
9. Many-Electron Atoms
10. The Chemical Bond: One- and Two-Electron Molecules
11. Qualitative Theory of Chemical Bonding
12. The Hartree--Fock--Roothaan Method