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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: 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
ISSN: 0026-8976
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Appears in Collections:IIAP Publications

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