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

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dc.contributor.author Ray, S. S
dc.contributor.author Manna, S
dc.contributor.author Chaudhuri, R. K
dc.contributor.author Chattopadhyay, S
dc.date.accessioned 2020-11-10T13:51:40Z
dc.date.available 2020-11-10T13:51:40Z
dc.date.issued 2017-05-19
dc.identifier.citation Molecular Physics, Vol. 115, No. 21-22, pp. 2789-2806 en_US
dc.identifier.issn 0026-8976
dc.identifier.uri http://prints.iiap.res.in/handle/2248/6800
dc.description Restricted Access © Taylor & Francis; https://doi.org/10.1080/00268976.2017.1323129 en_US
dc.description.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. en_US
dc.language.iso en en_US
dc.publisher Taylor & Francis en_US
dc.subject Multireference perturbation theory en_US
dc.subject Improved virtual orbitals en_US
dc.subject State-specific method en_US
dc.subject C2 en_US
dc.subject Ground-excited energy surfaces en_US
dc.subject Spectroscopic constants en_US
dc.title Description of C2 dissociation using a naive treatment of dynamical correlation in the presence of quasidegeneracy of varying degree en_US
dc.type Article en_US


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