Molecular Quantum Mechanics

INTRODUCTION AND ORIENTATION; 1. THE FOUNDATIONS OF QUANTUM MECHANICS; Operators in quantum mechanics; The postulates of quantum mechanics; The specification of evolution of states; Matrices in quantum mechanics; The plausibility of the schrodinger equation; Exercises; 2. LINEAR MOTION AND THE HARMONIC OSCILLATOR; The characteristics of acceptable wave functions; Some general remarks on the schrodinger equation; Translational motion; Penetration into and through barriers; Place in a box; The harmonic oscillator; Translation revisted: the scattering matrix; 3. ROTATIONAL MOTION AND THE HYDROGEN ATOM; Particle on a ring; Particle on a sphere; Particle in a coulombic field; 4. ANGULAR MOMENTUM; The angular momentum operators; The definition of the states; The angular momenta of composite systems; Problems; 5. GROUP THEORY; The Symmetries of objects; The calculus of symmetry; Reduced representations; The symmetry properties of functions; The full rotation group; Applications; 6. TECHNIQUES OF APPROXIMATION; Time-independent perturbation theory; Variation theory; The Hellmann-Feynman theorem; Time-dependent perturbation theory; 7. ATOMIC SPECTRA AND ATOMIC STRUCTURE; The spectrum of atomic hydrogen; The structure of helium; Many-electron atoms; Atoms in external fields; 8. AN INTRODUCTION TO MOLECULAR STRUCTURE; The born-oppenheimer approximation; Molecular orbital theory; Molecular orbital theory of polyatomic molecules; The band theory of solids; 9. THE CALCULATIONS OF ELECTRONIC STRUCTURE; The Hartree-Fock Self-consistent field method; Electron correlation; Density Functional Theory; Gradient Methods and Molecular Properties; Semiempirical methods; Molecular mechanics; Software packages for electronic structure calculations; Problems; 10 MOLECULAR ROTATIONS AND VIBRATIONS; Spectroscopic transitions; Molecular rotation; The vibrations of diatomic molecules; The vibrations of polyatomic molecules; Appendix: Centrifugal distortion; 11. MOLECULAR ELECTRONIC TRANSITIONS;

Peter Atkins ist Professor für Chemie am Lincoln College der University of Oxford und Autor weltbekannter Chemie-Lehrbücher. Er ist einer der erfolgreichsten und didaktisch besten Lehrbuchautoren weltweit.