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Please use this identifier to cite or link to this item: http://hdl.handle.net/2248/5112
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dc.contributor.authorChattopadhyay, S-
dc.contributor.authorChaudhuri, R. K-
dc.contributor.authorMahapatra, U. S-
dc.date.accessioned2010-05-10T13:59:30Z-
dc.date.available2010-05-10T13:59:30Z-
dc.date.issued2010-05-
dc.identifier.citationChemical Physics Letters, Vol. 491, No. 1 - 3, pp. 102 - 108en
dc.identifier.issn0009-2614-
dc.identifier.urihttp://hdl.handle.net/2248/5112-
dc.descriptionRestricted Access-
dc.description.abstractImproved virtual orbital-complete active space configuration interaction (IVO-CASCI) analytical gradient theory has been used to investigate geometrical parameters, vibrational frequencies and excitation energies of m-benzyne and phenol using different reference spaces and basis sets. Compared to the results obtained via CASSCF treatments, it has been found that the IVO-CASCI gradient method provides very satisfactory results with low computational cost. IVO-CASCI values compare reasonably well with the earlier established theoretical results and experimental values whenever available.en
dc.language.isoenen
dc.publisherElsevieren
dc.relation.urihttp://dx.doi.org/10.1016/j.cplett.2010.04.005en
dc.rights© Elsevieren
dc.subjectElectronic-Structureen
dc.subjectFluorescenceen
dc.subjectDiradicalsen
dc.subjectSpectraen
dc.subjectStatesen
dc.subjectFielden
dc.titleStudies on m-benzyne and phenol via improved virtual orbital-complete active space configuration interaction (IVO-CASCI) analytical gradient methoden
dc.typeArticleen
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