Quantum Chemistry
Academic Press, Inc., San Diego, Second edition, (1993)Abstract
This is an introductory quantum mechanics book for chemists
and has an emphasis on the computational methods used in
quantum chemistry. Topics include: classical waves and the
time-independent wave equation; quantum mechanics
of some simple systems; the one-dimensional harmonic
oscillator; the hydrogen-like ion; angular momentum and the
rigid rotor; many-electron atoms; postulates and theorems of
quantum mechanics; the variation method; the simple Hückel
method and applications; matrix formulation of the linear
variation method; the extended Hückel method; the
SCF-LCAO-MO method and extensions; time-independent
Rayleigh-perturbation theory; group theory;
qualitative molecular orbital theory, and molecular orbital
theory of periodic systems. Appendices of useful integrals,
determinants, evaluations of the Coulomb repulsion integral,
angular momentum rules, the pairing theorem, Hückel
molecular orbital energies, coefficients, electron densities
and bond orders for some simple molecules, derivation of the
Hartree-Fock equation, the virial theorem for atoms and
diatomic molecules, bra-ket notation, values of some useful
constants and conversion factors, group theoretical charts and
tables, hints for solving selected problems, and answers to
problems are also included.