This largely self-contained book provides a thorough discussion of the mathematics of molecular dynamics and fills a gap in the theoretical knowledge of the subject. Most knowledge of molecular propagation is derived from the time-dependent Born-Oppenheimer approximation. This approximation breaks down at electron energy level crossings, which are prevalent in molecular systems. Hagedorn classifies generic, minimal multiplicity level crossings and derives a normal form for the electron Hamiltonian near each type of crossing. He then extends the time-dependent Born-Oppenheimer approximation to accommodate the propagation of nuclei through each type of electron energy level crossing.

Readership

Mathematical physicists interested in quantum mechanics; molecular physicists; theoretical chemists.

Table of Contents

• Introduction
• Generic minimal multiplicity quantum eigenvalue crossings
• Technical preliminaries
• Born-Oppenheimer propagation away from crossings
• Codimension 1 crossings
• Codimension 2 crossings
• Codimension 3 crossings
• Codimension 5 crossings
• References