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Ab Initio Calculations of the Rotational Barriers in H2Te2 and (CH3)2Te2

โœ Scribed by Joseph J. BelBruno

Publisher
John Wiley and Sons
Year
1997
Tongue
English
Weight
139 KB
Volume
8
Category
Article
ISSN
1042-7163

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โœฆ Synopsis

The heights of the rotational barriers of the ditelluride bridge in H 2 Te 2 and (CH 3 ) 2 Te 2 have been calculated at the Hartree-Fock level with the 3-21G basis set. The minima in the rotational potential energy functions occur at torsional angles of 87.58ะŠ and 89.32ะŠ, respectively. The barriers were determined by complete geometry optimization at each point along the potential surface. In addition, preliminary results on the stability of H 2 Te 2 are reported. The molecule is found to be stable with respect to dissociation into H 2 Te โ€ซืโ€ฌ Te or H 2 โ€ซืโ€ฌ Te 2 .

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