Please use this identifier to cite or link to this item: http://hdl.handle.net/2248/5112
Title: Studies on m-benzyne and phenol via improved virtual orbital-complete active space configuration interaction (IVO-CASCI) analytical gradient method
Authors: Chattopadhyay, S
Chaudhuri, R. K
Mahapatra, U. S
Keywords: Electronic-Structure;Fluorescence;Diradicals;Spectra;States;Field
Issue Date: May-2010
Publisher: Elsevier
Citation: Chemical Physics Letters, Vol. 491, No. 1 - 3, pp. 102 - 108
Abstract: Improved 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.
Description: Restricted Access
URI: http://hdl.handle.net/2248/5112
ISSN: 0009-2614
???metadata.dc.rights???: © Elsevier
???metadata.dc.relation.uri???: http://dx.doi.org/10.1016/j.cplett.2010.04.005
Appears in Collections:IIAP Publications

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