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dc.contributor.authorQuack, Martin-
dc.contributor.authorStohner, Jürgen-
dc.date.accessioned2018-03-29T09:15:16Z-
dc.date.available2018-03-29T09:15:16Z-
dc.date.issued2003-
dc.identifier.issn0021-9606de_CH
dc.identifier.issn1089-7690de_CH
dc.identifier.urihttps://digitalcollection.zhaw.ch/handle/11475/4517-
dc.description.abstractParity violation causes rovibrational frequency shifts in infrared and microwave spectra between the corresponding lines of enantiomers of chiral molecules. In previous theoretical treatments of this effect simple harmonic and anharmonic adiabatic approximations were used which assumed that the vibrational potential as well as the parity violating potential are separable in normal (or local) coordinates. In the present work we investigate in detail the influence of nonseparable anharmonic couplings on vibrational frequency shifts caused by the parity violating potential in CDBrClF. We use the strongly coupled four-dimensional CD- and CF-chromophore subspaces and discuss how relative frequency shifts are influenced by coupling in the pure vibrational potential as well as in the parity violating potential. A four-dimensional parity violating potential energy hypersurface has been determined ab initio and fitted to a polynomial expansion. We analyze the nonseparable multidimensional representation of the parity violating potential in a chiral molecule. The effects of the multidimensional anharmonic couplings provide the dominant corrections. They are found to be about 20% for the expectation value of the parity violating energy difference ΔpvE between enantiomers (coupled ΔpvE/hc≈1.76×10−12 cm−1 compared to 1.96×10−12 cm−1 uncoupled). The corrections due to anharmonic multidimensional coupling can be more than a factor of 2 for vibrational frequency shifts, depending on the mode considered.de_CH
dc.language.isoende_CH
dc.publisherAmerican Institute of Physicsde_CH
dc.relation.ispartofThe Journal of Chemical Physicsde_CH
dc.rightsLicence according to publishing contractde_CH
dc.subject.ddc540: Chemiede_CH
dc.titleCombined multidimensional anharmonic and parity violating effects in CDBrClFde_CH
dc.typeBeitrag in wissenschaftlicher Zeitschriftde_CH
dcterms.typeTextde_CH
zhaw.departementLife Sciences und Facility Managementde_CH
dc.identifier.doi10.1063/1.1622381de_CH
zhaw.funding.euNode_CH
zhaw.issue21de_CH
zhaw.originated.zhawYesde_CH
zhaw.pages.end11240de_CH
zhaw.pages.start11228de_CH
zhaw.publication.statuspublishedVersionde_CH
zhaw.volume119de_CH
zhaw.publication.reviewPeer review (Publikation)de_CH
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Quack, M., & Stohner, J. (2003). Combined multidimensional anharmonic and parity violating effects in CDBrClF. The Journal of Chemical Physics, 119(21), 11228–11240. https://doi.org/10.1063/1.1622381
Quack, M. and Stohner, J. (2003) ‘Combined multidimensional anharmonic and parity violating effects in CDBrClF’, The Journal of Chemical Physics, 119(21), pp. 11228–11240. Available at: https://doi.org/10.1063/1.1622381.
M. Quack and J. Stohner, “Combined multidimensional anharmonic and parity violating effects in CDBrClF,” The Journal of Chemical Physics, vol. 119, no. 21, pp. 11228–11240, 2003, doi: 10.1063/1.1622381.
QUACK, Martin und Jürgen STOHNER, 2003. Combined multidimensional anharmonic and parity violating effects in CDBrClF. The Journal of Chemical Physics. 2003. Bd. 119, Nr. 21, S. 11228–11240. DOI 10.1063/1.1622381
Quack, Martin, and Jürgen Stohner. 2003. “Combined Multidimensional Anharmonic and Parity Violating Effects in CDBrClF.” The Journal of Chemical Physics 119 (21): 11228–40. https://doi.org/10.1063/1.1622381.
Quack, Martin, and Jürgen Stohner. “Combined Multidimensional Anharmonic and Parity Violating Effects in CDBrClF.” The Journal of Chemical Physics, vol. 119, no. 21, 2003, pp. 11228–40, https://doi.org/10.1063/1.1622381.


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