A modified Cashion-Herschbach potential for the H-3 potential energy surface

Authors
Sachse, TI Tang, KT Toennies, JP
Citation
Ti. Sachse et al., A modified Cashion-Herschbach potential for the H-3 potential energy surface, CHEM P LETT, 328(4-6), 2000, pp. 469-472
Citations number
25
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
CHEMICAL PHYSICS LETTERS
ISSN journal
00092614 → ACNP
Volume
328
Issue
4-6
Year of publication
2000
Pages
469 - 472
Database
ISI
SICI code
0009-2614(20001006)328:4-6<469:AMCPFT>2.0.ZU;2-N
Abstract
The H-3 potential energy surface has been calculated using the Cashion-Hers hbach (CH) potential which contains all orders of two-body Coulomb, exchang e, and overlap terms. For collinear configurations, the dominant three-body contribution comes from the Axilrod-Teller-Muto triple-dipole dispersion e nergy. By adding only this term, properly damped, the saddle point region p otential agrees with recent ab initio calculations to within 9 x 10(-5) a.u . (0.06 kcal/mole). (C) 2000 Elsevier Science B.V. All rights reserved.