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Calculation of Franck-Condon factors including anharmonicity: simulation of the C2 H4+ X̃2B 3u←C2 H4X̃1 Ag band in the photoelectron spectrum of ethylene
Luis Luis, Josep Maria; Torrent Sucarrat, Miquel; Solà i Puig, Miquel; Bishop, David M.; Kirtman, Bernard
Our new simple method for calculating accurate Franck-Condon factors including nondiagonal (i.e., mode-mode) anharmonic coupling is used to simulate the C2H4+X2B 3u←C2H4X̃1 Ag band in the photoelectron spectrum. An improved vibrational basis set truncation algorithm, which permits very efficient computations, is employed. Because the torsional mode is highly anharmonic it is separated from the other modes and treated exactly. All other modes are treated through the second-order perturbation theory. The perturbation-theory corrections are significant and lead to a good agreement with experiment, although the separability assumption for torsion causes the C2 D4 results to be not as good as those for C2 H4. A variational formulation to overcome this circumstance, and deal with large anharmonicities in general, is suggested
2011-03-22
Algorismes
Anàlisi espectral
Anàlisi harmònica
Dinàmica molecular -- Simulació per ordinador
Espectroscòpia fotoelèctrica
Etilè
Pertorbació (Matemàtica)
Polarització (Electricitat)
Algorithms
Ethylene
Harmonic analysis
Molecular dynamics -- Computer simulation
Perturbation (Mathematics)
Photoelectron spectroscopy
Polarization (Electricity)
Spectrum analysis
Tots els drets reservats
Article
American Institute of Physics
         

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