PMID: 9417954Jan 7, 1998Paper

Fourfold Clusters of Rovibrational Energies in H2Po Studied with an ab Initio Potential Energy Function

Journal of Molecular Spectroscopy
P C GomezPer Jensen

Abstract

We report here an ab initio investigation of the cluster effect (i.e., the formation of four-member groups of nearly degenerate rotation-vibration energy levels at higher J and Ka values) in the H2Po molecule. The potential energy function has been calculated ab initio for a total of 143 molecular geometries by means of the CCSD(T) method, using an averaged relativistic effective potential for Po in conjunction with a newly optimized basis set. The values of the potential energy function obtained cover the region up to around 5000 cm-1 above the equilibrium energy. On the basis of the ab initio potential, the rotation-vibration energies of H2209Po have been calculated with the MORBID (Morse oscillator rigid bender internal dynamics) Hamiltonian and computer program. In particular, we have calculated the rotational energy manifolds for J </= 40 in the vibrational ground state. We find that the formation of fourfold clusters in H2Po is very similar to that in H2Te. Copyright 1997 Academic Press. Copyright 1997Academic Press

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