Abstract
A time-dependent three-dimensional nonadiabatic computation study of the photodissociation of the van der Waals Na⋯FH molecule was performed for total J = 0. A very low probability of photo-reaction to produce NaF + H was observed from most initial conditions. Enhancement of the NaF + H product was observed for the isotopically substituted Na⋯FD. The three-dimensional calculations are in qualitative agreement with the two-dimensional previous study. Calculated excited state lifetimes were in the range of ∼100 ps. Excitation of the bend and the van-der Waals stretch significantly shortened these lifetimes without increasing the reaction yield.
Original language | English |
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Pages (from-to) | 453-459 |
Number of pages | 7 |
Journal | Chemical Physics Letters |
Volume | 359 |
Issue number | 5-6 |
DOIs | |
State | Published - 27 Jun 2002 |