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Ab initio study of the X 2Π and A 2Σ+ states of OH. I. Potential curves and properties
Chu, Shih-I Yoshimine, M. Liu, B.
Chu, Shih-I
Yoshimine, M.
Liu, B.
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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.
Description
This is the published version, also available here: http://dx.doi.org/10.1063/1.1681891
Date
1974-08-22
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AIP Publishing
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Keywords
General molecular properties, Spectral properties, Ab initio calculations, Electric fields, Molecular spectroscopy
Citation
Chu, Shih-I., Yoshimine, M., Liu, B. "Ab initio study of the X 2Π and A 2Σ+ states of OH. I. Potential curves and properties." The Journal of Chemical Physics 61, 5389 (1974); http://dx.doi.org/10.1063/1.1681891.