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Bound state potential energy surface construction: Ab initio zero-point energies and vibrationally averaged rotational constants
- 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.
- Subjects :
- Quantum chemistry -- Research
Monte Carlo method -- Usage
Chemistry
Subjects
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