Ab initio study of the X 2Π and A 2Σ+ states of OH. I. Potential curves and properties

Abstract

Accurate ab initio CI potential curves and molecular properties are presented for the X 2Π and A 2Σ+ states of OH. Results with known experimental values in parentheses are Re (X 2Π) = 1.841(1.834) bohr, Re (A 2Σ+) = 1.906(1.913) bohr, De (X 2Π) = 4.43(4.63) eV, De (A 2Σ+) = 2.29(2.53) eV, μ(OH,X 2Π,ν=0) = 1.634(1.668) D, and μ(OD,A 2Σ+,ν=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.