Vibrational predissociation of D2HF and H2HF with a new potential energy surface

The vibrational predissociation of D2HF and H2HF is calculated using a time-dependent method. The calculations use an improved potential energy surface obtained from a fit of new ab initio points to a spherical harmonic expansion. The vibrational predissociation lifetimes and rotational product dist...

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Bibliographic Details
Main Authors: Krause, P, Clary, D
Format: Journal article
Language:English
Published: 1998
Description
Summary:The vibrational predissociation of D2HF and H2HF is calculated using a time-dependent method. The calculations use an improved potential energy surface obtained from a fit of new ab initio points to a spherical harmonic expansion. The vibrational predissociation lifetimes and rotational product distributions for D2HF agree well with experiment. For H2HF the vibrational predissociation lifetimes are longer than expected from experiment.