Book Description

The principal results of this paper involve the extension of the time-dependent Born-Oppenheimer approximation to accommodate the propagation of nuclei through generic, minimal multiplicity electron energy level crossings. The Born-Oppenheimer approximation breaks down at electron energy level crossings, which are prevalent in molecular systems. We classify generic, minimal multiplicity level crossings and derives a normal form for the electron Hamiltonian near each type of crossing. We then extend the time-dependent Born-Oppenheimer approximation to accommodate the propagation of nuclei through each type of electron energy level crossing.