Please use this identifier to cite or link to this item: http://hdl.handle.net/2248/5092
Title: Study of equilibrium geometries of diradicaloid systems via state specific multireference Moller-Plesset perturbation theory (SS-MRMPPT)
Authors: Chattopadhyay, S
Mahapatra, U. S
Chaudhuri, R. K
Keywords: Coupled-Cluster Method;Ortho-Benzyne;Meta-Benzyne;Force-Field;Methylene;Gradients
Issue Date: Mar-2010
Publisher: Elsevier
Citation: Chemical Physics Letters, Vol. 488, No. 4 - 6, pp. 229 – 234
Abstract: The numerical gradient scheme for rigorously size-extensive spin-free state-speci. c multireference Moller-Plesset perturbation theory based on Rayleigh-Schrdinger expansion (termed as SS-MRMPPT) has been employed for calculating equilibrium geometrical parameters of diradical systems such as singlet CH2, m-benzyne and 2,6-pyridyne. These systems possess quasi-degeneracy of varying degrees. A close and quantitative agreement of results obtained by low cost SS-MRMPPT method with the results of highly sophisticated ab initio methods is an encouraging re. ection of the ability of the present method in studying geometrical parameters of states plagued by electronic degeneracy.
Description: Restricted Access
URI: http://hdl.handle.net/2248/5092
ISSN: 0009-2614
???metadata.dc.rights???: © Elsevier
???metadata.dc.relation.uri???: http://dx.doi.org/10.1016/j.cplett.2010.02.025
Appears in Collections:IIAP Publications

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