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

Abstract

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 87.58Њ and 89.32Њ, 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 ‫ם‬ Te or H 2

Mode-selective stereomutation tunneling and parity violation in HOClH+ and H2Te2 isotopomers

“…There have also been parity conserving quantum chemical studies of H 2 Te 2 [35] and HOClH + [36][37][38][39]. This ion is isoelectronic to HSOH which has been generated in mass spectroscopic experiments [40] and more recently in bulk [41].…”