Publication
The Journal of Chemical Physics
Paper

Extended basis first-order CI study of the 1A′, 3A″, 1A″, and B̃ 1A′ potential energy surfaces of the O(3P,1D)+H 2(1Σg+) reaction

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Abstract

Potential energy surfaces for the 1A′, 3A″, 1A″, and B̃1A′ states of the O(3P,1D) + H2( 1Σg+) reaction are computed using a first order configuration interaction (FO-CI) wave function, an extended contracted Gaussian basis set, and iteration over natural orbitals (INO). As judged by the well depth, vertical excitation energies, and H2O(1A 1) properties, the surfaces appear to be in good agreement with experiment. Several features important in collision dynamics, including a 14.0 kcal/mole abstraction barrier on the 3A″ surface, are reported. The positions of several surface crossings are described and discussed. © 1979 American Institute of Physics.

Date

25 Jul 2008

Publication

The Journal of Chemical Physics

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