Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
95 (1991), S. 4044-4055
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
The effects of rotational excitation on the isomerization dynamics of a model triatomic molecule are analyzed via a quantum-mechanical analysis. The model is chosen to represent approximately hydrogen cyanide undergoing a 1,2 hydrogen shift isomerization. A new method is developed which combines elements of the discrete variable representation–distributed Gaussian basis-function method with a set of parameter-dependent zeroth-order basis functions. Our results indicate that molecular rotation has a significant effect on unimolecular reaction probability, particularly when changes in the rotational quantum number produce or eliminate critical Fermi resonance interactions.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.460760
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