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

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Issue Date
1974-08-22Author
Chu, Shih-I
Yoshimine, M.
Liu, B.
Publisher
AIP Publishing
Type
Article
Article Version
Scholarly/refereed, publisher version
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Show full item recordAbstract
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.
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This is the published version, also available here: http://dx.doi.org/10.1063/1.1681891
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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.
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