COMPARISON OF VARIATIONAL TRANSITION-STATE THEORY AND QUANTUM SUDDEN CALCULATIONS OF 3-DIMENSIONAL RATE COEFFICIENTS FOR THE REACTIONS D(H)+BRH-]DBR(HBR)+H
We calculate rate coefficients for the three-dimensional reactions H+BrH→HBr+H and D+BrH→DBr+H using two different dynamical methods but with the same potential energy surface. One method is a three-dimensional quantum mechanical technique in which the energy sudden approximation is used for the ent...
Hlavní autoři: | Clary, D, Garrett, B, Truhlar, D |
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Médium: | Journal article |
Jazyk: | English |
Vydáno: |
1983
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