DUGiDocsA variational approach for calculating Franck-Condon factors including mode-mode anharmonic coupling
dc.contributor.author
dc.date.accessioned
2011-02-08T12:23:14Z
dc.date.available
2010-12-14T12:53:22Z
2011-02-08T12:23:14Z
dc.date.issued
2006
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
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0021-9606
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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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application/pdf
dc.language.iso
eng
dc.publisher
American Institute of Physics
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Reproducció digital del document publicat a: http://dx.doi.org/10.1063/1.2360944
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© Journal of Chemical Physics, 2006, vol. 125, núm. 15
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Articles publicats (D-Q)
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Tots els drets reservats
dc.subject
dc.title
A variational approach for calculating Franck-Condon factors including mode-mode anharmonic coupling
dc.type
info:eu-repo/semantics/article
dc.rights.accessRights
info:eu-repo/semantics/openAccess
dc.identifier.doi
dc.identifier.idgrec
006469
dc.identifier.eissn
1089-7690