A topological stochastic approach to the study of multidimensional potential energy surfaces of chemical reactions
β Scribed by Igor V. Krivoshey; Liudmila A. Sleta
- Publisher
- Springer
- Year
- 1976
- Tongue
- English
- Weight
- 567 KB
- Volume
- 43
- Category
- Article
- ISSN
- 1432-2234
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π SIMILAR VOLUMES
The Wall-Porter method of rotating a hlorse function to construct poiential energy surfaces for colLnez~ atom-diatom chemical reactions is modified by using a numerical spline interpolation technique. This procedure is shown to have BP-at fk.uibility in giving a potential surface desired characteris
Accurate ab initio computations have been carried out on the minima and saddle points involved in the dynamics of the reaction of P+ with water using a slightly modified version of G 1 and G2 theories (J. Chem. Phys. 94 ( 199 1) 43 1 S ). In addition, an approximate classical trajectory method and R
Ab initio calculations at the Hartree-Fock, MP2 and MP4 levels were performed to find structures of the equilibrium and transition states and the reaction energies and energies of activation of several competing reaction pathways of O (3P)+CH3SH. A 6-31G\* basis set was used in all calculations. The