Ab Initio Potential Energy Surface by Modified Shepard Interpolation: Application to the CH3+H2→CH4+H Reaction

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1998-09-01
Authors
Takata, Takeyuki
Taketsugu, Tetsuya
Gordon, Mark
Hirao, Kimihiko
Gordon, Mark
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Chemistry
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Chemistry
Abstract

An ab initiopotential energy surface for the six-atom reactionCH3+H2→CH4+H was constructed, within C3v symmetry, by a modified Shepard interpolation method proposed recently by Collins et al. Selection of data points for the description of the potential energy surface was performed using both the Collins method and the dynamic reaction path (DRP) method. Although the DRP method is computationally more expensive, additional data points can be determined by just one simulation. Analyses of distributions of the data points, reaction probability, and errors in energy and energy gradients determined by the two different methods suggest a slight advantage for the DRP sampling in comparison with the iterative sampling.

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The following article appeared in Journal of Chemical Physics 109 (1998): 4281, and may be found at doi:10.1063/1.477032.

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