Publication
The Journal of Chemical Physics
Paper

Ab initio study of the X2 π and A2 Z + states of OH. I. Potential curves and properties

Abstract

Accurate ab initia CI potential curves and molecular properties are presented for the X2Π and A2Sigma;+ states of OH. Results with known experimental values in parentheses are R e(X2Π) = 1.841(1.834) bohr, Re(A 2Σ+) = 1.906(1.913) bohr, De(X 2Π) = 4.43(4.63) eV, De(A2Σ +) = 2.29(2.53) eV, μ(OH,X2Π,v =0) = 1.634(1.668) D, and μ(OD,A2Σ+,v =0) = 1.861(1.72±0.10) D. Spectroscopic constants calculated from the theoretical potential curves are in satisfactory agreement with experimental results. Other molecular properties studied include quadrupole moments and the electric field gradient at the nuclei.

Date

01 Dec 1974

Publication

The Journal of Chemical Physics

Authors

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