Ab-Initio Study of X2-Pi and a2-Sigma+ States of Oh .1. Potential Curves and Properties
Journal
Journal of Chemical Physics
Journal Volume
61
Journal Issue
12
Pages
5389-5395
Date Issued
1974
Author(s)
Abstract
Accurate ab initio CI potential curves and molecular properties are presented for the X2Π and A2Σ+ states of OH. Results with known experimental values in parentheses are Re(X2Π) = 1.841(1.834) bohr, Re(A2Σ+) = 1.906(1.913) bohr, De(X2Π) = 4.43(4.63) eV, De(A2Σ+) = 2.29(2.53) eV, μ(OH,X2Π,ν=0) = 1.634(1.668) D, and μ(OD,A2Σ+,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.
Type
journal article