The topology of energy hypersurfaces III. The fundamental group of reaction mechanisms on potential energy hypersurfaces
β Scribed by Paul G. Mezey
- Publisher
- Springer
- Year
- 1985
- Tongue
- English
- Weight
- 904 KB
- Volume
- 67
- Category
- Article
- ISSN
- 1432-2234
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π SIMILAR VOLUMES
In this article, a modification of a procedure proposed by Zirrilli et al. for solving nonlinear equations is presented. The method permits the computation of minima and saddle points of energy functionals. The Muller-Brown test potential and the quantum chemical description of some proton transfer
Optimum geometries are computed at both the SCF level of theory and the level of second-order perturbation theory for several isomers on the potential energy hypersurfaces of GeCH , GeSiH , and Ge H , including linear structures, methylene-2 2 2 2 carbenelike structures, dibridged structures, and mo
We present the formula for the gadirnt af the Born-Oppenheimer adiabatic potential energy hypersurface usins the configuration irtteraction (CI) method.