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A Theoretical Study of the P + + SH 2 Reaction: Potential Energy Surfaces and Reaction Dynamics

✍ Scribed by Flores, Jesús R.; Estévez, Carlos M.

Book ID
126018220
Publisher
American Chemical Society
Year
2000
Tongue
English
Weight
136 KB
Volume
104
Category
Article
ISSN
1089-5639

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A theoretical study of the reaction of P+ with water: Potential energy surfaces and reaction dynamics
✍ Jesús R. Flores; Pilar Redondo 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 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