Description of C2 dissociation using a naive treatment of dynamical correlation in the presence of quasidegeneracy of varying degree

Please use this identifier to cite or link to this item: http://hdl.handle.net/2248/6800

Title:	Description of C2 dissociation using a naive treatment of dynamical correlation in the presence of quasidegeneracy of varying degree
Authors:	Ray, S. S Manna, S Chaudhuri, R. K Chattopadhyay, S
Keywords:	Multireference perturbation theory Improved virtual orbitals State-specific method C2 Ground-excited energy surfaces Spectroscopic constants
Issue Date:	19-May-2017
Publisher:	Taylor & Francis
Citation:	Molecular Physics, Vol. 115, No. 21-22, pp. 2789-2806
Abstract:	To obtain even qualitatively correct results of potential energy surfaces (PESs) of the ground and two lowest-lying excited singlet states of C2 is a difficult task due to the strong geometry-dependent closeness of these PESs leading to real and avoided crossings. Our IVO-SSMRPT method in which the nondynamical correlation is simplified with IVO-CASCI has been applied to these states. IVO-SSMRPT provides comparable results with reference theoretical and experimental data indicating all components of the approach work in harmony for a correct representation of the surfaces including the locations of the challenging crossing points between the states.
Description:	Restricted Access © Taylor & Francis; https://doi.org/10.1080/00268976.2017.1323129
URI:	http://prints.iiap.res.in/handle/2248/6800
ISSN:	0026-8976
Appears in Collections:	IIAP Publications

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