1. Molecular Propagation through Electron Energy Level Crossings
- Author
-
George A. Hagedorn and George A. Hagedorn
- Subjects
- Born-Oppenheimer approximation, Molecular dynamics--Mathematics, Energy levels (Quantum mechanics)--Mathematics
- Abstract
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.
- Published
- 1994