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- W2014355128 abstract "Configuration interaction calculations have been performed in order to investigate the bending potential of the molecular ion HOC+ in detail. It is found that the bending potential has its minimum at the linear configuration and that it is very shallow. The ab initio points on the electronic ground state surface of HOC+ were combined with previously calculated points to determine an improved force field. This force field was used in the second-order rotation-vibration perturbation Hamiltonian, as well as in the semirigid bender Hamiltonian, to evaluate rotation and vibration frequencies of HOC+ and of some of its isotopes. The ν0(J = 1−0) rotational transition frequency of the DOC+ isotope is predicted to be 76 200 ± 40 MHz." @default.
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- W2014355128 date "1983-10-01" @default.
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- W2014355128 title "An extended ab initio study of the rotation-vibration spectrum of HOC+" @default.
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- W2014355128 doi "https://doi.org/10.1016/0022-2852(83)90143-1" @default.
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