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- W2006360007 abstract "Rotation-vibration energies for the electronic ground state of HOC+ have been calculated on the basis of published ab initio data [See D. J. DeFrees, P. R. Bunker, J. S. Binkley, and A. D. McLean, J. Mol. Spectrosc.121, 440–449 (1987) and references therein] using the MORBID (Morse oscillator rigid bender internal dynamics) rotation-vibration Hamiltonian [P. Jensen, J. Mol. Spectrosc.128, 478–501 (1988)]. The predicted rotation-vibration energy separations should be of assistance in the experimental search for the corresponding transitions. The HOC+ results are compared to energies obtained with the nonrigid bender Hamiltonian [P. R. Bunker, P. Jensen, W. P. Kraemer, and R. Beardsworth, J. Mol. Spectrosc.,121, 450–452 (1987)] from the same ab initio input, and the discrepancies between the two approaches are discussed. An analogous comparison between nonrigid bender and MORBID results is carried out for the C3 molecule using ab initio data from W. P. Kraemer, P. R. Bunker, and M. Yoshimine [J. Mol. Spectrosc.107, 191–207 (1984)]. In this case the two approaches are found to yield virtually identical results. From the results obtained conclusions are drawn about the accuracy of perturbation theory (as used in the nonrigid bender approach) as a tool for calculating molecular rotation-vibration energies." @default.
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- W2006360007 title "A comparison of perturbative and variational rotation-vibration energies calculated for HOC+ and C3 using the nonrigid bender and MORBID Hamiltonians" @default.
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- W2006360007 doi "https://doi.org/10.1016/0022-2852(88)90268-8" @default.
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