TITLE

Ab initio direct dynamics study of OH+HCI...Cl+H[sub 2]O

AUTHOR(S)
Steckler, Rozeanne; Thurman, Glenn M.
PUB. DATE
March 1997
SOURCE
Journal of Chemical Physics;3/8/1997, Vol. 106 Issue 10, p3926
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Reports on the first-principles computation of rate constants for atmospheric reactions, by combining variational transition state theory and high-level electronic structure theory. Computation of rate constants for hydroxide and hydrochloric acid using ab initio electronic structure theory at second-order many-body perturbation theory.
ACCESSION #
4171642

 

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