Fourfold Clusters of Rovibrational Energies in H2Po Studied with anab InitioPotential Energy Function
✍ Scribed by P.C. Gómez; L.F. Pacios; Per Jensen
- Publisher
- Elsevier Science
- Year
- 1997
- Tongue
- English
- Weight
- 162 KB
- Volume
- 186
- Category
- Article
- ISSN
- 0022-2852
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✦ Synopsis
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 K a values) in the H 2 Po 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 01 above the equilibrium energy. On the basis of the ab initio potential, the rotation-vibration energies of H 2 209 Po 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 H 2 Po is very similar to that in H 2 Te.