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

Thumbnail Image
Date
1998-09-01
Authors
Takata, Takeyuki
Taketsugu, Tetsuya
Hirao, Kimihiko
Gordon, Mark
Major Professor
Advisor
Committee Member
Journal Title
Journal ISSN
Volume Title
Publisher
Authors
Person
Research Projects
Organizational Units
Organizational Unit
Journal Issue
Is Version Of
Versions
Series
Department
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.

Comments

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

Description
Keywords
Citation
DOI
Subject Categories
Copyright
Thu Jan 01 00:00:00 UTC 1998
Collections