The dissociative pathway of the HF+ molecular ion, initially in its B (2)SIGMA+ electronic state, is studied by a full quantum-mechanical technique. The vibronic time-dependent wave function is expanded on the twelve lowest (2)SIGMA+ electronic states computed by a limited configuration-interaction calculation. The nuclear functions are projected on a monodimensional grid and the time-evolution operator is represented by its (1,1) Pade approximant. The calculations are performed both in the adiabatic and in a semidiabatic representation of the electronic states. The decay pattern shows strong vibronic interactions often involving several states at a time. The results are compared with those obtained in a previous calculation, where the nuclear motion was treated by a classical trajectories approach.
|Titolo:||Theoretical study of the dissociation of HF+ in the B 2Sigma+ state by quantum mechanical methods|
|Anno del prodotto:||1992|
|Digital Object Identifier (DOI):||10.1063/1.462296|
|Appare nelle tipologie:||1.1 Articolo in rivista|