Molecular Propagation through Electron Energy Level Crossings
Author | : George Allan Hagedorn |
Publisher | : American Mathematical Soc. |
Total Pages | : 142 |
Release | : 1994 |
ISBN-10 | : 9780821826058 |
ISBN-13 | : 0821826050 |
Rating | : 4/5 (58 Downloads) |
Book excerpt: 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.