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A theoretical study of the reaction of P+ with water: Potential energy surfaces and reaction dynamics

✍ Scribed by Jesús R. Flores; Pilar Redondo

Publisher
Elsevier Science
Year
1994
Tongue
English
Weight
658 KB
Volume
230
Category
Article
ISSN
0009-2614

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✦ Synopsis

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 RRKM theory (Progr. Energy Combust. Sci. f 8 ( 1992) 75 ) have been employed

to study the dynamics of such a reaction. The results indicate that intersystem crossing must take place giving HPOH+ ('A'), which could be the intermediate responsible for the production of both PO'( 'Z+ ) + H2( 'Cz ) and POHf ( 2A') +H(*S).

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