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Quasiclassical and capture studies on the O (1D) + H2 → OH + H reaction using a new potential energy surface for H2O

✍ Scribed by João Brandão; Carolina M.A. Rio

Publisher
Elsevier Science
Year
2003
Tongue
English
Weight
252 KB
Volume
377
Category
Article
ISSN
0009-2614

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✦ Synopsis

In absence of energy barrier, the long-range interactions between reactants should play an important role on the dynamics of the reaction of O ð 1 DÞ with H 2 that mainly occurs in the ground state potential energy surface for H 2 O. Quasiclassical and capture studies on a new potential energy surface that carefully reproduces these interactions are in close agreement with the most recent estimates for the thermal rate constant, when the effects of the excited surfaces are taken into account.

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