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Bond-distance and bond-angle constraints in reaction-path dynamics calculations.
- Source :
-
Journal of Chemical Physics . 8/15/1993, Vol. 99 Issue 4, p2723. 16p. - Publication Year :
- 1993
-
Abstract
- Projection operator techniques for enforcing bond-distance and bond-angle constraints in reaction-path dynamics calculations are presented. These techniques provide a systematic method for carrying out reduced-dimensionality calculations in generalized normal mode coordinates with constrained values for selected internal coordinates. The methods are illustrated with generalized transition-state theory and multidimensional semiclassical tunneling calculations for the reactions OH+H2→H2O+H and CH3+H2→CH4+H in which one or more bond lengths and/or bond angles is held fixed. [ABSTRACT FROM AUTHOR]
- Subjects :
- *COORDINATES
*TUNNELING spectroscopy
Subjects
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 99
- Issue :
- 4
- Database :
- Academic Search Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 7627847
- Full Text :
- https://doi.org/10.1063/1.465181