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Bound state potential energy surface construction: Ab initio zero-point energies and vibrationally averaged rotational constants

Authors :
Bettens, Ryan P.A.
Source :
Journal of the American Chemical Society. Jan 15, 2003, Vol. 125 Issue 2, p584, 4 p.
Publication Year :
2003

Abstract

The application of Collins' method of interpolating a potential energy surface to a bound state problem is described. It is used to obtain an accurate ground state zero-point energy, the vibrationally average rotational constants and the vibrationally averaged internal coordinates.

Details

Language :
English
ISSN :
00027863
Volume :
125
Issue :
2
Database :
Gale General OneFile
Journal :
Journal of the American Chemical Society
Publication Type :
Academic Journal
Accession number :
edsgcl.125306998