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Improved morphed potentials for Ar-HBr including scaling to the experimentally determined dissociation energy

Authors :
Wang, Z.
McIntosh, A.L.
McElmurry, B.A.
Walton, J.R.
Lucchese R.R.
Bevan J.W.
Source :
Journal of Physical Chemistry A. Sept 15, 2005, Vol. 109 Issue 36, p8168, 12 p.
Publication Year :
2005

Abstract

Potential energy surface based on ab initio calculations are scaled, shifted, and dilated to generate three-dimensional morphed potential for Ar-HBr that reproduces the measured value of D0. These calculations provide a basis for making a comprehensive comparison of the different morphed potentials using the methodologies applied.

Details

Language :
English
ISSN :
10895639
Volume :
109
Issue :
36
Database :
Gale General OneFile
Journal :
Journal of Physical Chemistry A
Publication Type :
Academic Journal
Accession number :
edsgcl.142334207