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.