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 ν 0( J = 1−0) rotational transition frequency of the DOC + isotope is predicted to be 76 200 ± 40 MHz.
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