Potential energy surfaces for polyatomic reactions by interpolation with reaction path weight: CH2OH+->CHO++H-2 reaction

An improved algorithm to construct molecular potential energy surfaces for polyatomic reactions is presented. The method uses the energies, gradients, and Hessians, which can be obtained from ab initio quantum chemical calculations. The surface is constructed by interpolating the local quadratic surfaces with reaction path weights. The method is tested with a five-atom reaction system for which an analytic potential energy surface has been reported together with classical trajectory results. An excellent agreement is achieved for energy partitioning in products obtained by trajectory calculation on the original analytic and interpolated surfaces. Reduction of error caused by the use of the reaction path weight is explained. (C) 1997 American Institute of Physics.
Publisher
AMER INST PHYSICS
Issue Date
1997-01
Language
English
Keywords

ABINITIO CALCULATIONS; DYNAMICS CALCULATIONS; DECOMPOSITION; MOLECULES; DISSOCIATION; SYSTEM; H-3

Citation

JOURNAL OF CHEMICAL PHYSICS, v.106, no.3, pp.1003 - 1012

ISSN
0021-9606
DOI
10.1063/1.473184
URI
http://hdl.handle.net/10203/225430
Appears in Collection
CH-Journal Papers(저널논문)
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