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.

Theoretical study of the dissociation of HF+ in the B 2Sigma+ state by quantum mechanical methods

CACELLI, IVO
1992

Abstract

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.
Cacelli, Ivo
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11568/17391
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