Bound states of the OH(2II )-H C l complex on ab initio diabatic potentials
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Bound states of the OH„ ...–HCl complex on ab initio diabatic potentials
The bound states of the open-shell OH 2 –HCl complex were calculated in four dimensions with a diabatic model using electronic states that correlate asymptotically with the ground and excited spin-orbit states of the OH 2 fragment and the ground state of the HCl fragment. The ab initio diabatic potentials and their analytic expansion applied in these calculations were obtained earlier by Wormer...
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The bound states of the open-shell OH((2)Pi)-HCl complex were calculated in four dimensions with a diabatic model using electronic states that correlate asymptotically with the ground and excited spin-orbit states of the OH((2)Pi) fragment and the ground state of the HCl fragment. The ab initio diabatic potentials and their analytic expansion applied in these calculations were obtained earlier ...
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We present a general derivation of the expansion of diabatic intermolecular potentials for an open-shell atom interacting with a closed-shell molecule and the multipolar expansion of these potentials in the long range. It is outlined how to compute bound states of the open-shell atom– molecule complex from the set of asymptotically degenerate diabatic potentials in a body-fixed basis of rovibra...
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The two four-dimensional diabatic potential energy surfaces (DPESs) for OH-HCl are computed that correlate with the twofold degenerate (2)Pi ground state of the free OH radical. About 20 000 points on the surface are obtained by the ab initio coupled-cluster and multi-reference configuration interaction methods. Analytic forms for the diabatic potential energy surfaces are derived as expansions...
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