Jahn-Teller effect of the 2e2g level of chemisorbed benzene

J. Eiding; W. Domcke; W. Huber; H. P. Steinrück

doi:10.1016/0009-2614(91)87129-Y

Jahn-Teller effect of the 2e_2g level of chemisorbed benzene

J. Eiding
, W. Domcke
, W. Huber
, H. P. Steinrück

TUM Emeriti of Excellence

Technische Universität München

Publikation: Beitrag in Fachzeitschrift › Artikel › Begutachtung

15 Zitate (Scopus)

Abstract

It is shown that the characteristic double-peak structure of the 2e_2g band in the photoelectron spectra of C₆H₆ and C₆D₆ chemisorbed on metal surfaces arises from a fairly strong intramolecular multi-mode dynamical Jahn-Teller effect. An ab initio treatment of the multi-mode Jahn-Teller effect in the isolated 2e_2g hole state of free benzene yields, after suitable broadening, a quantitative description of the band shape observed in the photoelectron spectra. In gas-phase benzene, the strong Jahn-Teller activity of the 2e_2g hole is concealed by its overlapping and strong pseudo-Jahn-Teller coupling with the adjacent 1a_2u hole state.

Originalsprache	Englisch
Seiten (von - bis)	133-138
Seitenumfang	6
Fachzeitschrift	Chemical Physics Letters
Jahrgang	180
Ausgabenummer	1-2
DOIs	https://doi.org/10.1016/0009-2614(91)87129-Y
Publikationsstatus	Veröffentlicht - 10 Mai 1991

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10.1016/0009-2614(91)87129-Y

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title = "Jahn-Teller effect of the 2e2g level of chemisorbed benzene",

abstract = "It is shown that the characteristic double-peak structure of the 2e2g band in the photoelectron spectra of C6H6 and C6D6 chemisorbed on metal surfaces arises from a fairly strong intramolecular multi-mode dynamical Jahn-Teller effect. An ab initio treatment of the multi-mode Jahn-Teller effect in the isolated 2e2g hole state of free benzene yields, after suitable broadening, a quantitative description of the band shape observed in the photoelectron spectra. In gas-phase benzene, the strong Jahn-Teller activity of the 2e2g hole is concealed by its overlapping and strong pseudo-Jahn-Teller coupling with the adjacent 1a2u hole state.",

author = "J. Eiding and W. Domcke and W. Huber and Steinr{\"u}ck, \{H. P.\}",

note = "Funding Information: We thank Professor Wolfgang von Niessen (Braunschweigf)o r performingt he ab initio electronic-structurcea lculationas nd Dr. Horst Kiippel (Heidelberg)a nd Dr. Rudolf Schneider( Munich) for help with the vibronic-couplincgo mputations, whichh aveb eenp erformedo n theC rayY -MP of the Leibnitz-R\textasciitilde{}chenzentrduemrB ayerischeAnk ademie derW issenschafteWne. a lsot hankP rofessoDr ietrich Menzelf or stimulatindgi scussionasn dD r. Wilfried Wurth for critical readingo f the manuscriptT. his work has been supportedb y the DeutscheF or-schungsgemeinschtahfetF , ondsd erC hemischeInn - dustriea ndby the GermanB undesministeriufmur Forschungu nd TechnologieB, MFT, throughG rant 05 466C AB.",

year = "1991",

month = may,

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doi = "10.1016/0009-2614(91)87129-Y",

language = "English",

volume = "180",

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journal = "Chemical Physics Letters",

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T1 - Jahn-Teller effect of the 2e2g level of chemisorbed benzene

AU - Eiding, J.

AU - Domcke, W.

AU - Huber, W.

AU - Steinrück, H. P.

N1 - Funding Information: We thank Professor Wolfgang von Niessen (Braunschweigf)o r performingt he ab initio electronic-structurcea lculationas nd Dr. Horst Kiippel (Heidelberg)a nd Dr. Rudolf Schneider( Munich) for help with the vibronic-couplincgo mputations, whichh aveb eenp erformedo n theC rayY -MP of the Leibnitz-R~chenzentrduemrB ayerischeAnk ademie derW issenschafteWne. a lsot hankP rofessoDr ietrich Menzelf or stimulatindgi scussionasn dD r. Wilfried Wurth for critical readingo f the manuscriptT. his work has been supportedb y the DeutscheF or-schungsgemeinschtahfetF , ondsd erC hemischeInn - dustriea ndby the GermanB undesministeriufmur Forschungu nd TechnologieB, MFT, throughG rant 05 466C AB.

PY - 1991/5/10

Y1 - 1991/5/10

N2 - It is shown that the characteristic double-peak structure of the 2e2g band in the photoelectron spectra of C6H6 and C6D6 chemisorbed on metal surfaces arises from a fairly strong intramolecular multi-mode dynamical Jahn-Teller effect. An ab initio treatment of the multi-mode Jahn-Teller effect in the isolated 2e2g hole state of free benzene yields, after suitable broadening, a quantitative description of the band shape observed in the photoelectron spectra. In gas-phase benzene, the strong Jahn-Teller activity of the 2e2g hole is concealed by its overlapping and strong pseudo-Jahn-Teller coupling with the adjacent 1a2u hole state.

AB - It is shown that the characteristic double-peak structure of the 2e2g band in the photoelectron spectra of C6H6 and C6D6 chemisorbed on metal surfaces arises from a fairly strong intramolecular multi-mode dynamical Jahn-Teller effect. An ab initio treatment of the multi-mode Jahn-Teller effect in the isolated 2e2g hole state of free benzene yields, after suitable broadening, a quantitative description of the band shape observed in the photoelectron spectra. In gas-phase benzene, the strong Jahn-Teller activity of the 2e2g hole is concealed by its overlapping and strong pseudo-Jahn-Teller coupling with the adjacent 1a2u hole state.

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U2 - 10.1016/0009-2614(91)87129-Y

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