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dc.contributor.authorMarquardt, Roberto-
dc.contributor.authorQuack, Martin-
dc.contributor.authorStohner, Jürgen-
dc.contributor.authorSutcliffe, Emile-
dc.date.accessioned2018-03-29T06:22:42Z-
dc.date.available2018-03-29T06:22:42Z-
dc.date.issued1986-
dc.identifier.issn0300-9238de_CH
dc.identifier.urihttps://digitalcollection.zhaw.ch/handle/11475/4459-
dc.description.abstractThe recently established ‘universal’ effective Hamiltonian for the coupled CH stretching and bending vibrations in alkyl X3CH compounds has been used to calculate the dynamics of this system at high excitation energies. We discuss the nature of the basis functions and eigenfunctions of the effective Hamiltonian and the time-dependent populations and probability densities in coordinate space. It is found that most regions of coordinate space are probed with high probability within time scales of < 1 ps after pure CH stretching excitation. With an excitation energy of ca. 200 kJ mol–1 in the N= 6 polyad for a typical member of the series of X3CH compounds, a microcanonical probability density distribution for stretching and bending motions is approached but not completely attained. It is found that such a widespread distribution applies at most times, apart from certain recurrence phenomena. The dynamics are thus highly non-classical and the wavepacket does not remain localized in a semi-classical manner for appreciable times. Some of the eigenfunctions show an interesting specific mode structure, which is further evidence that a fully statistical, global vibrational state is not attained in this case. It is shown that the main conclusions for the short time behaviour of the CH motions are rather insensitive with respect to the way in which the multidimensional vibrational problem is reduced to an effectively two-dimensional problem.de_CH
dc.language.isoende_CH
dc.publisherRoyal Society of Chemistryde_CH
dc.relation.ispartofJournal of the Chemical Society, Faraday Transactions II: Molecular and Chemical Physicsde_CH
dc.rightsLicence according to publishing contractde_CH
dc.subject.ddc540: Chemiede_CH
dc.titleQuantum-mechanical wavepacket dynamics of the CH group in the symmetric top X3CH compounds using effective hamiltonians from high-resolution spectroscopyde_CH
dc.typeBeitrag in wissenschaftlicher Zeitschriftde_CH
dcterms.typeTextde_CH
zhaw.departementLife Sciences und Facility Managementde_CH
dc.identifier.doi10.1039/F29868201173de_CH
zhaw.funding.euNode_CH
zhaw.issue8de_CH
zhaw.originated.zhawYesde_CH
zhaw.pages.end1187de_CH
zhaw.pages.start1173de_CH
zhaw.publication.statuspublishedVersionde_CH
zhaw.volume82de_CH
zhaw.publication.reviewPeer review (Publikation)de_CH
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Marquardt, R., Quack, M., Stohner, J., & Sutcliffe, E. (1986). Quantum-mechanical wavepacket dynamics of the CH group in the symmetric top X3CH compounds using effective hamiltonians from high-resolution spectroscopy. Journal of the Chemical Society, Faraday Transactions II: Molecular and Chemical Physics, 82(8), 1173–1187. https://doi.org/10.1039/F29868201173
Marquardt, R. et al. (1986) ‘Quantum-mechanical wavepacket dynamics of the CH group in the symmetric top X3CH compounds using effective hamiltonians from high-resolution spectroscopy’, Journal of the Chemical Society, Faraday Transactions II: Molecular and Chemical Physics, 82(8), pp. 1173–1187. Available at: https://doi.org/10.1039/F29868201173.
R. Marquardt, M. Quack, J. Stohner, and E. Sutcliffe, “Quantum-mechanical wavepacket dynamics of the CH group in the symmetric top X3CH compounds using effective hamiltonians from high-resolution spectroscopy,” Journal of the Chemical Society, Faraday Transactions II: Molecular and Chemical Physics, vol. 82, no. 8, pp. 1173–1187, 1986, doi: 10.1039/F29868201173.
MARQUARDT, Roberto, Martin QUACK, Jürgen STOHNER und Emile SUTCLIFFE, 1986. Quantum-mechanical wavepacket dynamics of the CH group in the symmetric top X3CH compounds using effective hamiltonians from high-resolution spectroscopy. Journal of the Chemical Society, Faraday Transactions II: Molecular and Chemical Physics. 1986. Bd. 82, Nr. 8, S. 1173–1187. DOI 10.1039/F29868201173
Marquardt, Roberto, Martin Quack, Jürgen Stohner, and Emile Sutcliffe. 1986. “Quantum-Mechanical Wavepacket Dynamics of the CH Group in the Symmetric Top X3CH Compounds Using Effective Hamiltonians from High-Resolution Spectroscopy.” Journal of the Chemical Society, Faraday Transactions II: Molecular and Chemical Physics 82 (8): 1173–87. https://doi.org/10.1039/F29868201173.
Marquardt, Roberto, et al. “Quantum-Mechanical Wavepacket Dynamics of the CH Group in the Symmetric Top X3CH Compounds Using Effective Hamiltonians from High-Resolution Spectroscopy.” Journal of the Chemical Society, Faraday Transactions II: Molecular and Chemical Physics, vol. 82, no. 8, 1986, pp. 1173–87, https://doi.org/10.1039/F29868201173.


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