𝔖 Bobbio Scriptorium
✦   LIBER   ✦

A topological stochastic approach to the study of multidimensional potential energy surfaces of chemical reactions

✍ Scribed by Igor V. Krivoshey; Liudmila A. Sleta


Publisher
Springer
Year
1976
Tongue
English
Weight
567 KB
Volume
43
Category
Article
ISSN
1432-2234

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


A semi-numerical approach to the constru
✍ Joel M. Bowman; Aron Kuppermann πŸ“‚ Article πŸ“… 1975 πŸ› Elsevier Science 🌐 English βš– 398 KB

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

A theoretical study of the reaction of P
✍ JesΓΊs R. Flores; Pilar Redondo πŸ“‚ Article πŸ“… 1994 πŸ› Elsevier Science 🌐 English βš– 658 KB

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

The reaction of atomic oxygen with metha
✍ Yan-Tyng Chang; Gilda H. Loew πŸ“‚ Article πŸ“… 1993 πŸ› Elsevier Science 🌐 English βš– 556 KB

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