H2Te2 Is Stable in the Gas Phase

Hop, Cornelis E. C. A.; Medina, Marco A.

doi:10.1021/ja00086a072

Cited by 8 publications

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“…One may conclude from this calculation that there is a barrier, that it is reasonably significant, and that the H 2 Te 2 molecule would be expected to be observed experimentally before any dissociation occurs. This is in agreement with the reported experimental data [5].…”

Section: Resultssupporting

confidence: 94%

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

BelBruno

1997

Heteroat. Chem.

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The heights of the rotational barriers of the ditelluride bridge in H2Te2 and (CH3)2Te2 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 87.58° and 89.32°, respectively. The barriers were determined by complete geometry optimization at each point along the potential surface. In addition, preliminary results on the stability of H2Te2 are reported. The molecule is found to be stable with respect to dissociation into H2Te + Te or H2 + Te2. © 1997 John Wiley & Sons, Inc. Heteroatom Chem 8: 199–202, 1997.

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Section: Resultssupporting

confidence: 94%

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

BelBruno

1997

Heteroat. Chem.

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“…Tables 1 and 2 The Stability of H 2 Te 2 . This is in agreement with the reported experimental data [5]. The most recent experimental evidence, obtained indirectly via mass spectral measurements [5], indicates that the molecule is stable with respect to dissociation.…”

Section: Resultssupporting

confidence: 92%

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

BelBruno

1997

Heteroatom Chem.

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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

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“…44 While Wiesenfeld's earlier study on parity violation included also H 2 Te 2 and used a relativistic, albeit very approximate, theory 41 (see also the review in ref 27), the later study by Laerdahl and Schwerdtfeger used a relativistic Dirac-Hartree-Fock calculation 42 on the whole series H 2 X 2 with X = O, S, Se, Te, and Po. The next higher member in this series, H 2 Te 2 , has been shown to be stable in the gas phase 49 and its cathodic formation has been suggested. 50 We are thus extending our exploratory investigations of tunneling also to this compound.…”

Section: Introductionmentioning

confidence: 93%

Mode‐selective stereomutation tunneling as compared to parity violation in hydrogen diselenide isotopomers ^1,2,3H₂⁸⁰Se₂

Gottselig

Qüack

Willeke

2003

Israel Journal of Chemistry

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We present quantitative calculations of the mode‐selective stereomutation tunneling in the chiral hydrogen diselenide isotopomers X2Se2 with X = H, D, and T. The torsional tunneling stereomutation dynamics were investigated with a quasi‐adiabatic channel quasi‐harmonic reaction path Hamiltonian approach, which treats the torsional motion anharmonically in detail and all remaining coordinates as harmonic (but anharmonically coupled to the reaction coordinate). We also investigated the influence of the excitation of fundamental modes on the stereomutation dynamics and predict which modes should be promoting or inhibiting. Our stereomutation dynamics results and the influence of parity violation on these are discussed in relation to our recent investigations for the analogous molecules H2O2, HSOH, H2S2, and Cl2S2. The electronic potential energy barrier heights for the torsional motion of hydrogen diselenide are similar to those of HSOH, whereas the torsional tunneling splittings are similar to the corresponding values of HSSH. The ground‐state torsional tunneling splittings calculated here for D2Se2 are of the same order as the parity‐violating energy difference reported by Laerdahl and Schwerdtfeger (Phys. Rev. A 1999, 60, 4439), whereas for T2Se2 the corresponding tunneling splitting is about three orders of magnitude smaller.

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H2Te2 Is Stable in the Gas Phase

Cited by 8 publications

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

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

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

Mode‐selective stereomutation tunneling as compared to parity violation in hydrogen diselenide isotopomers ^1,2,3H₂⁸⁰Se₂

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H2Te2 Is Stable in the Gas Phase

Cited by 8 publications

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

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

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

Mode‐selective stereomutation tunneling as compared to parity violation in hydrogen diselenide isotopomers 1,2,3H280Se2

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Mode‐selective stereomutation tunneling as compared to parity violation in hydrogen diselenide isotopomers ^1,2,3H₂⁸⁰Se₂