1. IIA Institutional Repository
  2. IIAP Publications
  3. IIAP Publications
Please use this identifier to cite or link to this item: http://hdl.handle.net/2248/6800
Full metadata record
DC FieldValueLanguage
dc.contributor.authorRay, S. S-
dc.contributor.authorManna, S-
dc.contributor.authorChaudhuri, R. K-
dc.contributor.authorChattopadhyay, S-
dc.date.accessioned2020-11-10T13:51:40Z-
dc.date.available2020-11-10T13:51:40Z-
dc.date.issued2017-05-19-
dc.identifier.citationMolecular Physics, Vol. 115, No. 21-22, pp. 2789-2806en_US
dc.identifier.issn0026-8976-
dc.identifier.urihttp://prints.iiap.res.in/handle/2248/6800-
dc.descriptionRestricted Access © Taylor & Francis; https://doi.org/10.1080/00268976.2017.1323129en_US
dc.description.abstractTo 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.isoenen_US
dc.publisherTaylor & Francisen_US
dc.subjectMultireference perturbation theoryen_US
dc.subjectImproved virtual orbitalsen_US
dc.subjectState-specific methoden_US
dc.subjectC2en_US
dc.subjectGround-excited energy surfacesen_US
dc.subjectSpectroscopic constantsen_US
dc.titleDescription of C2 dissociation using a naive treatment of dynamical correlation in the presence of quasidegeneracy of varying degreeen_US
dc.typeArticleen_US
Appears in Collections:IIAP Publications

Files in This Item:
File Description SizeFormat 
Description of C2 dissociation using a naive treatment of dynamical correlation in the presence of quasidegeneracy of varying degree.pdf
  Restricted Access		1.31 MBAdobe PDFView/Open Request a copy
Show simple item record


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.