Non-Born-Oppenheimer molecular dynamics.

摘要: Electronically nonadiabatic or non-Born−Oppenheimer (non-BO) chemical processes (photodissociation, charge-transfer, etc.) involve a nonradiative change in the electronic state of system. Molecular dynamics simulations typically treat nuclei as moving classically on single adiabatic potential energy surface, and these techniques are not immediately generalizable to non-BO systems due inherently quantum mechanical nature transitions. Here we generalize concept single-surface molecular trajectory that coupled-surface evolves “semiclassically” under influence two more states their couplings. Five methods discussed. Next, summarize results series systematic studies using database accurate reaction probabilities internal distributions for several six-dimensional model bimolecular scattering collisions. The test set includes three kinds p...