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The determination of an accurate isotope dependent potential energy surface for water from...
- Source :
-
Journal of Chemical Physics . 3/15/1997, Vol. 106 Issue 11, p4618. 22p. 15 Charts, 9 Graphs. - Publication Year :
- 1997
-
Abstract
- Focuses on the determination of a high quality ab initio potential energy surface (PES) and dipole moment function for water. Empirical adjustment of the PES to improve the agreement between the computed line positions; Small changes in the PES including an estaimate of core electron correlation which greatly improves the agreement with the experiment.
- Subjects :
- *WATER
*POTENTIAL energy surfaces
*DIPOLE moments
Subjects
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 106
- Issue :
- 11
- Database :
- Academic Search Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 4163313
- Full Text :
- https://doi.org/10.1063/1.473987