TY - JOUR
T1 - The frozen-core approximation for diatomic molecules
T2 - The lowest 1 Σ + states of H2
AU - Jackson, M.
AU - McEachran, R. P.
AU - Cohen, M.
PY - 1972
Y1 - 1972
N2 - Adiabatic potential energies for the two lowest 1 Sigma + states of the hydrogen molecule have been calculated in the frozen core approximation over a range of internuclear separations from 0.2 to 4 au. The results are comparable with the SCF calculation of Coulson (1938) for the X1 Sigma g+ ground state, and with the multi-configuration calculation of Browne (1969) for the B1 Sigma u+ excited state. Transition moments for the X1 Sigma g+-B1 Sigma u+ electronic transition have also been computed.
AB - Adiabatic potential energies for the two lowest 1 Sigma + states of the hydrogen molecule have been calculated in the frozen core approximation over a range of internuclear separations from 0.2 to 4 au. The results are comparable with the SCF calculation of Coulson (1938) for the X1 Sigma g+ ground state, and with the multi-configuration calculation of Browne (1969) for the B1 Sigma u+ excited state. Transition moments for the X1 Sigma g+-B1 Sigma u+ electronic transition have also been computed.
UR - http://www.scopus.com/inward/record.url?scp=29144449142&partnerID=8YFLogxK
U2 - 10.1088/0022-3700/5/5/013
DO - 10.1088/0022-3700/5/5/013
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AN - SCOPUS:29144449142
SN - 0022-3700
VL - 5
SP - 927
EP - 933
JO - Journal of Physics B: Atomic and Molecular Physics
JF - Journal of Physics B: Atomic and Molecular Physics
IS - 5
M1 - 013
ER -