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dc.contributor.authorGottselig, Michael-
dc.contributor.authorQuack, Martin-
dc.contributor.authorStohner, Jürgen-
dc.contributor.authorWilleke, Martin-
dc.date.accessioned2018-03-28T15:04:54Z-
dc.date.available2018-03-28T15:04:54Z-
dc.date.issued2004-04-15-
dc.identifier.issn1387-3806de_CH
dc.identifier.issn1873-2798de_CH
dc.identifier.urihttps://digitalcollection.zhaw.ch/handle/11475/4446-
dc.description.abstractWe investigate the stereomutation tunnelling processes in the axially chiral prototye ion HOClH+ and in H2Te2 isotopomers in their relation to parity violation using quantum chemical calculations including our recently developed MC-LR approach to electroweak quantum chemistry and the quasiadiabatic channel reaction path Hamiltonian (RPH) approach. All the molecules dealt with here exhibit intermediate barriers to stereomutation (in the range from 0.1 to 0.3 eV depending on the molecule and cis- or trans-type of transition structure considered). Whereas tunneling dominates the quantum dynamics of stereomutation in all isotopomers of HOClH+, the ground-state torsional tunneling splittings for hydrogen ditelluride isotopomers D2Te2 and T2Te2 are calculated to be much smaller than the parity violating energy differences ΔEpv between the enantiomers of these molecules. We present a systematic investigation of the dependence of tunneling splittings upon the excitation of various vibrational modes and we identify some strongly promoting and some weakly inhibiting modes as well as essentially inactive modes. A comparison of the new results for HOClH+ with our previous results for the isoelectronic HSOH shows some similarities but also some striking differences. HOClH+ is predicted to have sufficient kinetic stability for a spectroscopic observation, as a barrier of more than 1 eV separates it from the more stable isomer H2OCl+. We also provide a summary comparing the whole series of axially chiral HXYH(+) isotopomers with X, Y = O, S, Se, Te, Cl and discuss the outlook for experiments on molecular parity violation in this series of molecular and ionic species. For the hydrogenic compounds D2Te2 is the only non-radioactive compound, in which parity violation is predicted to dominate over tunneling, similar to the chlorinated species Cl2S2, which we had investigated earlier.de_CH
dc.language.isoende_CH
dc.publisherElsevierde_CH
dc.relation.ispartofInternational Journal of Mass Spectrometryde_CH
dc.rightsLicence according to publishing contractde_CH
dc.subjectReactionde_CH
dc.subjectQuasiadiabaticde_CH
dc.subjectStereomutationde_CH
dc.subjectHamiltoniande_CH
dc.subject.ddc540: Chemiede_CH
dc.titleMode-selective stereomutation tunnelling and parity violation in HOClH(+) and H2Te2 isotopomersde_CH
dc.typeBeitrag in wissenschaftlicher Zeitschriftde_CH
dcterms.typeTextde_CH
zhaw.departementLife Sciences und Facility Managementde_CH
dc.identifier.doi10.1016/j.ijms.2004.01.014de_CH
zhaw.funding.euNode_CH
zhaw.issue1-3de_CH
zhaw.originated.zhawYesde_CH
zhaw.pages.end384de_CH
zhaw.pages.start373de_CH
zhaw.publication.statuspublishedVersionde_CH
zhaw.volume233de_CH
zhaw.publication.reviewNot specifiedde_CH
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Gottselig, M., Quack, M., Stohner, J., & Willeke, M. (2004). Mode-selective stereomutation tunnelling and parity violation in HOClH(+) and H2Te2 isotopomers. International Journal of Mass Spectrometry, 233(1-3), 373–384. https://doi.org/10.1016/j.ijms.2004.01.014
Gottselig, M. et al. (2004) ‘Mode-selective stereomutation tunnelling and parity violation in HOClH(+) and H2Te2 isotopomers’, International Journal of Mass Spectrometry, 233(1-3), pp. 373–384. Available at: https://doi.org/10.1016/j.ijms.2004.01.014.
M. Gottselig, M. Quack, J. Stohner, and M. Willeke, “Mode-selective stereomutation tunnelling and parity violation in HOClH(+) and H2Te2 isotopomers,” International Journal of Mass Spectrometry, vol. 233, no. 1-3, pp. 373–384, Apr. 2004, doi: 10.1016/j.ijms.2004.01.014.
GOTTSELIG, Michael, Martin QUACK, Jürgen STOHNER und Martin WILLEKE, 2004. Mode-selective stereomutation tunnelling and parity violation in HOClH(+) and H2Te2 isotopomers. International Journal of Mass Spectrometry. 15 April 2004. Bd. 233, Nr. 1-3, S. 373–384. DOI 10.1016/j.ijms.2004.01.014
Gottselig, Michael, Martin Quack, Jürgen Stohner, and Martin Willeke. 2004. “Mode-Selective Stereomutation Tunnelling and Parity Violation in HOClH(+) and H2Te2 Isotopomers.” International Journal of Mass Spectrometry 233 (1-3): 373–84. https://doi.org/10.1016/j.ijms.2004.01.014.
Gottselig, Michael, et al. “Mode-Selective Stereomutation Tunnelling and Parity Violation in HOClH(+) and H2Te2 Isotopomers.” International Journal of Mass Spectrometry, vol. 233, no. 1-3, Apr. 2004, pp. 373–84, https://doi.org/10.1016/j.ijms.2004.01.014.


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