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Vibrational structure and vibronic coupling in the carbon 1s photoelectron spectra of benzene and deuterobenzene

Myrseth Oltedal, Velaug LU ; Borve, KJ; Wiesner, K; Bässler, M; Svensson, S and Saethre, LJ (2002) In Physical Chemistry Chemical Physics 4(24). p.5937-5943
Abstract
Vibrationally resolved C1s photoelectron spectra of benzene and d(6)-benzene have been recorded using monochromated synchrotron radiation at photon energies of 330 eV. The spectrum of normal benzene displays considerable vibrational structure. Particularly noteworthy is the strong excitation of a combined CCH-bending and CC-stretching mode which splits the main peak into two well-defined maxima. In d(6)-benzene, the vibrational energy levels are less well separated and the vibrational structure is reduced to strong asymmetry of the main peak and a broad tail extending toward higher ionization energy. The recorded spectra are analyzed using first-principle and curve-fitting procedures. A theoretical model that allows for incomplete... (More)
Vibrationally resolved C1s photoelectron spectra of benzene and d(6)-benzene have been recorded using monochromated synchrotron radiation at photon energies of 330 eV. The spectrum of normal benzene displays considerable vibrational structure. Particularly noteworthy is the strong excitation of a combined CCH-bending and CC-stretching mode which splits the main peak into two well-defined maxima. In d(6)-benzene, the vibrational energy levels are less well separated and the vibrational structure is reduced to strong asymmetry of the main peak and a broad tail extending toward higher ionization energy. The recorded spectra are analyzed using first-principle and curve-fitting procedures. A theoretical model that allows for incomplete localization of the core hole, results in very good fits to the experimental spectra of both benzene and d(6)-benzene. (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Physical Chemistry Chemical Physics
volume
4
issue
24
pages
5937 - 5943
publisher
Royal Society of Chemistry
external identifiers
  • wos:000179558000004
  • scopus:3042781176
ISSN
1463-9084
DOI
10.1039/b208160a
language
English
LU publication?
yes
id
fcca62d7-ddac-4e9f-b0e4-af6f586100b2 (old id 322159)
date added to LUP
2007-11-23 10:31:21
date last changed
2017-01-01 07:02:50
@article{fcca62d7-ddac-4e9f-b0e4-af6f586100b2,
  abstract     = {Vibrationally resolved C1s photoelectron spectra of benzene and d(6)-benzene have been recorded using monochromated synchrotron radiation at photon energies of 330 eV. The spectrum of normal benzene displays considerable vibrational structure. Particularly noteworthy is the strong excitation of a combined CCH-bending and CC-stretching mode which splits the main peak into two well-defined maxima. In d(6)-benzene, the vibrational energy levels are less well separated and the vibrational structure is reduced to strong asymmetry of the main peak and a broad tail extending toward higher ionization energy. The recorded spectra are analyzed using first-principle and curve-fitting procedures. A theoretical model that allows for incomplete localization of the core hole, results in very good fits to the experimental spectra of both benzene and d(6)-benzene.},
  author       = {Myrseth Oltedal, Velaug and Borve, KJ and Wiesner, K and Bässler, M and Svensson, S and Saethre, LJ},
  issn         = {1463-9084},
  language     = {eng},
  number       = {24},
  pages        = {5937--5943},
  publisher    = {Royal Society of Chemistry},
  series       = {Physical Chemistry Chemical Physics},
  title        = {Vibrational structure and vibronic coupling in the carbon 1s photoelectron spectra of benzene and deuterobenzene},
  url          = {http://dx.doi.org/10.1039/b208160a},
  volume       = {4},
  year         = {2002},
}