Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
97 (1992), S. 4913-4920
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
A method for transforming an intrinsic reaction path potential into an internal-coordinate path potential is presented. The form of the resulting potential is suitable for use in classical trajectory simulations. The method is applied to dissociation of HCOH.+ (and deuterated analogs) via a direct cleavage pathway. Kinetic energy release values are compared with experimental results and previous calculations.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.463844
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