Simulation of photoelectron spectra with anharmonicity fully included: Application to the X 2A2<--X 1A1 band of furan.
J Chem Phys
; 125(1): 014311, 2006 Jul 07.
Article
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| MEDLINE
| ID: mdl-16863302
ABSTRACT
Using a new unconventional procedure for calculating Franck-Condon factors with anharmonicity fully included the X 2A2<--X 1A1 band in the photoelectron spectrum of furan (and deuterated furan) was simulated at the second-order perturbation theory level. All 21 vibrational modes were considered but, in the end, only 4 are required to accurately reproduce the spectrum. Except for our own recent work on ethylene such calculations have been previously limited to tri- or tetraatomic molecules. Most of the effect of anharmonicity is accounted for in first order, although second-order corrections to the vibrational frequencies are important. Based on these simulations we were able to improve upon and extend previous assignments as well as suggest further measurements.
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01-internacional
Base de datos:
MEDLINE
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En
Revista:
J Chem Phys
Año:
2006
Tipo del documento:
Article
País de afiliación:
Estados Unidos