Fourfold Clusters of Rovibrational Energies in $H_{2}Te$ Studied with an {ab initio} Potential Energy Function
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Date
1994
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Publisher
Ohio State University
Abstract
We report here a theoretical study of the cluster $effect^{1} $(i.e., the formation of nearly degenerate, four-member groups of rotation-vibration energy levels at higher J and $K_{a}$ values) in the $H_{2}Te$ molecule. As the initial step of the investigation, we have carried out an {ab initio} calculation of the potential energy surface for the electronic ground state of $H^{2}$Te by means of the CCSD(T) method. With this potential energy surface as input, we have then used the MORBID (Morse Oscillator Rigid Bender Internal Dynamics) $program^{2}$ to calculate the rotation vibration energy spectrum of $H_{2}^{130}Te$ and its isotopomers for $J \leq 40$. These calculations reproduce the few known vibrational energies for $H_{2}Te$ and HDTe to within a few $cm^{-1}$. The cluster structures obtained for the vibrational ground state and the fundamental vibrational levels of $H_{3}Te$ are found to be extremely similar to those determined previously for $H_{2}Sc^{3}$. In particular, we do not determine any significant displacement of the clusters towards lower J values relative to $H_{2}Se$. Hence the experimental observation of the cluster states in $H_{2}Te$ will be atleast as difficult as in $H_{2}Se$, for which the cluster effect has been experimentally $verified^{4}$.
Description
$^{1}$see I. N. KOSIN AND P. JENSEN, J. Mol. Spectrosc, 165, 483-509 (1994) ad reference therein. $^{2}$P. JENSEN, J. Mol Spectrosc. 128, 478-501 (1988). $^{3}$see I. N. KOZIN AD P. JENSEN, J. mol, Spectrosc. 161, 186-207 (1995) and reference therein. $^{4}$I.N KOZIN, S. KLE, P. JENSEN, O.L POLYANSKY AND I.M. PAVLICHRNKOV, J. Mol. Spectrosc. 158, 409-422 (1993).
Author Institution: Physikalisch-Chemisches Institut, Justus-Liebig-Univesit\""{a}t Giessen; FB 9 - Theoretische Chermie, Bergische Universit\""{a}t - Gesamthochschule Wuppertal; FB 9 - Theoretische Chermie, NASA Ames Research Center; Applied Physics Institute, Russian Academy of Science
Author Institution: Physikalisch-Chemisches Institut, Justus-Liebig-Univesit\""{a}t Giessen; FB 9 - Theoretische Chermie, Bergische Universit\""{a}t - Gesamthochschule Wuppertal; FB 9 - Theoretische Chermie, NASA Ames Research Center; Applied Physics Institute, Russian Academy of Science