DUGiDocsLinear response functions for a vibrational configuration interaction state
dc.contributor.author
dc.date.accessioned
2011-02-10T09:58:47Z
dc.date.available
2010-12-14T12:51:58Z
2011-02-10T09:58:47Z
dc.date.issued
2006
dc.identifier.citation
Christiansen, O., Kongsted,J., Paterson, M.J. i Luis, J.M. (2006). Linear response functions for a vibrational configuration interaction state. Journal of Chemical Physics, 125 (21), 214309. Recuperat 10 febrer 2011,a http://link.aip.org/link/doi/10.1063/1.2400226
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0021-9606
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dc.description.abstract
Linear response functions are implemented for a vibrational configuration interaction state allowing accurate analytical calculations of pure vibrational contributions to dynamical polarizabilities. Sample calculations are presented for the pure vibrational contributions to the polarizabilities of water and formaldehyde. We discuss the convergence of the results with respect to various details of the vibrational wave function description as well as the potential and property surfaces. We also analyze the frequency dependence of the linear response function and the effect of accounting phenomenologically for the finite lifetime of the excited vibrational states. Finally, we compare the analytical response approach to a sum-over-states approach
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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/10.1063/1.2400226
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© Journal of Chemical Physics, 2006, vol. 125, núm. 21
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Articles publicats (D-Q)
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Tots els drets reservats
dc.subject
dc.title
Linear response functions for a vibrational configuration interaction state
dc.type
info:eu-repo/semantics/article
dc.rights.accessRights
info:eu-repo/semantics/openAccess
dc.identifier.doi
dc.identifier.idgrec
006470
dc.identifier.eissn
1089-7690