Ab initio study of the X2Π and A2Σ+ states of OH. I. Potential curves and properties
- 15 December 1974
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 61 (12) , 5389-5395
- https://doi.org/10.1063/1.1681891
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.Keywords
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