Introduction to Quantum Chemistry

A supplemental text for either a junior-/senior-level course in quantum chemistry and spectroscopy or the first half of a second semester physical chemistry sequence, which begins with quantum chemistry. One year of basic calculus required.
Dykstra offers a concise, up-to-date, and non-intimidating introduction to one of the most challenging subjects of undergraduate chemistry majors. His presentation of formal elements of quantum theory and the analysis for specific problems in infrared spectroscopy, electronic structure, and magnetic resonance is both readable and rigorous.

1. Introduction.
Classical and quantum physics. Theory and experiment.

2. Classical Mechanics.
Equations of motion. The classical harmonic oscillator. Motion through several degrees of freedom. Harmonic vibration of many particles.

3. Quantum Mechanics—I.
Quantum phenomena. Wave character. Operators. The harmonic oscillator. The probability density. The particle-in-a-box problem. Particles and potentials.

4. Quantum Mechanics—II.
Hermitian operators. Simultaneous eigenfunctions. Multidimensional problems and degeneracy. Variation theory. Perturbation theory. Time dependence and transitions. Matrix methods for linear variation theory. First-order degenerate perturbation theory. Angular momentum operators and eigenfunctions. The rigid rotator. Coupling of angular momenta.

5. Vibrational-Rotational Spectroscopy.
Molecular spectroscopy. Vibration and rotation of a diatomic. Vibrational anharmonicity. Selection rules and spectra. Rotational spectroscopy. The harmonic picture of polyatomic vibrations. Polyatomic vibrational spectroscopy.

6. Electronic Structure.
The hydrogen atom. Properties of the radial functions. Orbital and spin angular momentum. Atomic orbitals and hydrogen atom states. Orbital picture of the elements. Term symbol states of many- electron atoms. The Born-Oppenheimer approximation. Antisymmetrization of electronic wavefunctions. The molecular orbital picture. Visible- ultraviolet spectra of molecules. Electron correlation and bond breaking.

7. Magnetic Resonance Spectroscopy.
Nuclear spin states. Nuclear spin-spin coupling. Electron spin resonance spectra. Magnetic resonance imaging.

8. Appendices.
1. Matrix algebra. 2. Curve fitting. 3. Table of integrals. 4. Table of atomic masses and nuclear spins. 5. Fundamental constants and units conversion.

Solutions to Selected Chapter Exercises.


Subject Index.