Construction of an accurate potential energy surface by interpolation with Cartesian weighting coordinates

A modified method to construct an accurate potential energy surface by interpolation is presented. The modification is based on the use of Cartesian coordinates in the weighting function. The translational and rotational invariance of the potential is incorporated by a proper definition of the distance between two Cartesian configurations. A numerical algorithm to find the distance is developed. It is shown that the present method is more exact in describing a planar system compared to the previous methods with weightings in internal coordinates. The applicability of the method to reactive systems is also demonstrated by performing classical trajectory simulations on the surface. (C) 2000 American Institute of Physics. [S0021-9606(00)01539-7].
Publisher
AMER INST PHYSICS
Issue Date
2000-10
Language
English
Keywords

DYNAMICS; SYSTEM; CH2OH+-> CHO++H-2

Citation

JOURNAL OF CHEMICAL PHYSICS, v.113, no.15, pp.6021 - 6024

ISSN
0021-9606
DOI
10.1063/1.1315348
URI
http://hdl.handle.net/10203/225427
Appears in Collection
CH-Journal Papers(저널논문)
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