Campus Units

Chemistry

Document Type

Article

Publication Version

Published Version

Publication Date

9-1998

Journal or Book Title

Journal of Chemical Physics

Volume

109

Issue

11

First Page

4281

Last Page

4289

DOI

10.1063/1.477032

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.

Comments

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

Rights

Copyright 1998 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.

Copyright Owner

American Institute of Physics

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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