QUANTUM DYNAMICAL RATE-CONSTANT FOR THE H-3 REACTION USING A 6-DIMENSIONAL DOUBLE MANY-BODY EXPANSION POTENTIAL-ENERGY SURFACE REVISITED(O)

Citation
H. Szichman et al., QUANTUM DYNAMICAL RATE-CONSTANT FOR THE H-3 REACTION USING A 6-DIMENSIONAL DOUBLE MANY-BODY EXPANSION POTENTIAL-ENERGY SURFACE REVISITED(O), The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 102(45), 1998, pp. 8909-8912
Citations number
45
Categorie Soggetti
Chemistry Physical
ISSN journal
10895639
Volume
102
Issue
45
Year of publication
1998
Pages
8909 - 8912
Database
ISI
SICI code
1089-5639(1998)102:45<8909:QDRFTH>2.0.ZU;2-I
Abstract
New quantum dynamics computations of the rate constant for the atmosph eric reaction H + O-3 --> O-2 + OH are reported. These calculations ha ve been carried out under the assumption of an atom-to-atom reactive p rocess scheme rather than on the basis of the global atom-molecule rea ctive scattering approach reported in a previous paper by the same aut hors (J. Phys. Chem. 1997, 101, 8817). Agreement with the available cl assical trajectory results are now notably improved, although the new theoretical results still continue to agree best with the more recent experimental data of Clyne and Monkhouse and Greenblatt and Wiesenfeld for the title reaction.