Two novel applications of Shepard-type interpolation for polyatomic systems: Reduced dimensionality HOCO and full dimensionality Ar-HCO
✍ Scribed by Fedor N. Dzegilenko; Jianxin Qi; Joel M. Bowman
- Publisher
- John Wiley and Sons
- Year
- 1997
- Tongue
- English
- Weight
- 293 KB
- Volume
- 65
- Category
- Article
- ISSN
- 0020-7608
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✦ Synopsis
We present potential energy surfaces for two four-atom systems, HOCO and Ar-HCO. In the former system a previous, reduced dimensionality 2 degree-offreedom model of the OH q CO ª H q CO reaction is extended by inclusion of the 2 nonreactive CO stretch. In the latter system, extensive ab initio calculations are done for 19 HCO geometries and 120᎐150 Ar-HCO planar configurations, for a fixed HCO geometry. In both systems a Shepard-type representation of the global potential is presented in the former system in 3 degrees of freedom, and in the latter system in the full 6 degrees of freedom.