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

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.