THE NONRIGID BENDER HAMILTONIAN MARK TWO

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1986

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Ohio State University

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The Nonrigid Bender Hamiltonian has been developed for calculating the rotation-vibration energy levels of certain triatomic molecules(1). We have modified the Hamiltonian by allowing for the dependence of all perturbation energy denominators on $\nu_{2}$ and K. The computer program (NRBTWO) to diagonalize this Hamiltonian has been written and tested on the $H_{2}O, C_{3}$ and $HOC^{+}$ molecules using ab initio and experimentally derived potential functions. The results of these studies, and the comparison with the results obtained from using the original nonrigid bender program (NRBONE) will be discussed. The $C_{3}$ molecule is particularly interesting since it is bent in some vibrational states and linear in others; the equilibrium structure is bent.

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$^{1}$P. Jensen, Comp. Phys. Reports, 1, 1 (1983). Address of Beardsworth: Digital Equipment GmbH, 8000 Munich 45, West Germany. Address of Bunker: Herzberg Institute of Astrophysics, National Research Council, Ottawa, Canada. Address of Jensen: Department of Chemistry, Univeristy of Aarhus, Aarhus, Denmark. Address of Kraemer: Max-Planck Institute for Astrophysics, Garching, West Germany.
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