A variational approach for calculating Franck-Condon factors including mode-mode anharmonic coupling

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dc.contributor.author	Luis Luis, Josep Maria
dc.contributor.author	Kirtman, Bernard
dc.contributor.author	Christiansen, Ove
dc.date	2006
dc.date.accessioned	2011-02-15T16:27:06Z
dc.date.available	2011-02-15T16:27:06Z
dc.date.issued	2011-02-15T16:27:06Z
dc.identifier.citation	Luis, J.M., Kirtman, B., i Christiansen, O. (2006). A variational approach for calculating Franck-Condon factors including mode-mode anharmonic coupling. Journal of Chemical Physics, 125 (15), 154114. Recuperat 8 febrer 2011,a http://link.aip.org/link/JCPSA6/v125/i15/p154114/s1
dc.identifier.citation	0021-9606 (versió paper)
dc.identifier.citation	1089-7690 (versió electrònica)
dc.identifier.uri	http://hdl.handle.net/10256/3229
dc.format	application/pdf
dc.language.iso	eng
dc.publisher	American Institute of Physics
dc.relation	http://dx.doi.org/10.1063/1.2360944
dc.relation	© Journal of Chemical Physics, 2006, vol. 125, núm. 15
dc.relation	Articles publicats (D-Q)
dc.rights	Tots els drets reservats
dc.subject	Compostos clorats
dc.subject	Dinàmica molecular
dc.subject	Ionització
dc.subject	Simulació per ordinador
dc.subject	Chlorine compounds
dc.subject	Computer simulation
dc.subject	Ionization
dc.subject	Molecular dynamics
dc.title	A variational approach for calculating Franck-Condon factors including mode-mode anharmonic coupling
dc.type	info:eu-repo/semantics/article
dc.description.abstract	We have implemented our new procedure for computing Franck-Condon factors utilizing vibrational configuration interaction based on a vibrational self-consistent field reference. Both Duschinsky rotations and anharmonic three-mode coupling are taken into account. Simulations of the first ionization band of Cl O2 and C4 H4 O (furan) using up to quadruple excitations in treating anharmonicity are reported and analyzed. A developer version of the MIDASCPP code was employed to obtain the required anharmonic vibrational integrals and transition frequencies

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