Franck-Condon transitions in a system with large-amplitude anharmonic vibrations coupled to a harmonic-oscillator bath: Application to the C 1s photoelectron spectrum of ethanol

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M. Abu-samha and K. J. Børve
Department of Chemistry, University of Bergen, NO-5007 Bergen, Norway

Received 17 July 2006; published 13 October 2006

Avibrational adiabatic approach to Franck-Condon analysis is presented for systemswith a few highly displaced oscillators coupled to a bathof harmonic oscillators. The model reduces the many-coupled-oscillator problem tofew-body problems, albeit with corrections due to coupling to harmonicmodes. The theory is applied with very good results tothe carbon 1s photoelectron spectrum of ethanol, which is stronglyinfluenced by change in conformation from gauche to anti whenethanol is ionized at the methyl site.

URL:	http://link.aps.org/doi/10.1103/PhysRevA.74.042508
DOI:	10.1103/PhysRevA.74.042508
PACS:	33.70.Ca; 33.20.Tp; 33.60.Fy; 33.70.Jg 33.70.Ca Molecular oscillator and band strengths, lifetimes, transition moments, and Franck–Condon factors 33.20.Tp Vibrational analysis (molecular spectra) 33.60.Fy X-ray photoelectron spectra of molecules 33.70.Jg Molecular line and band widths, shapes, and shifts YEAR: 2006
KEYWORDS:	organic compounds, Franck-Condon factors, vibrational states, photoelectron spectra, molecular configurations

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T. Karlsen and K. J. Børve, J. Chem. Phys. 112, 7979 (2000).
M. Abu-samha, K. J. Børve, L. J. Sæthre, and T. D. Thomas, Phys. Rev. Lett. 95, 103002 (2005).
D. Schiel and W. Richter, J. Chem. Phys. 78, 6559 (1983).
J. M. Luis, D. M. Bishop, and B. Kirtman, J. Chem. Phys. 120, 813 (2004).
N. Matsunaga, G. M. Chaban, and R. B. Gerber, J. Chem. Phys. 117, 3541 (2002).
W. H. Miller, N. C. Handy, and J. E. Adams, J. Chem. Phys. 72, 99 (1980).
N. Makri and W. H. Miller, J. Chem. Phys. 86, 1451 (1987).
T. H. Dunning, Jr., J. Chem. Phys. 55, 716 (1971).
R. Krishnan, J. S. Binkley, R. Seeger, and J. A. Pople, J. Chem. Phys. 72, 650 (1980).
W. J. Stevens, H. Basch, and M. Krauss, J. Chem. Phys. 81, 6026 (1984).
L. J. Sæthre, O. Sværen, S. Svensson, S. Osborne, T. D. Thomas, J. Jauhiainen, and S. Aksela, Phys. Rev. A 55, 2748 (1997).
J. D. Weibel, C. F. Jackels, and R. L. Swofford, J. Chem. Phys. 117, 4245 (2002).