Fully relativistic calculations on the potential energy surfaces of the lowest 23 states of molecular chlorine

dc.contributorUniversidade Estadual Paulista (UNESP)
dc.creatorde Macedo, Luiz Guilherme M.
dc.creatorde Jong, Wibe A.
dc.date2014-05-20T15:34:00Z
dc.date2016-10-25T18:10:38Z
dc.date2014-05-20T15:34:00Z
dc.date2016-10-25T18:10:38Z
dc.date2008-01-28
dc.date.accessioned2017-04-06T00:35:22Z
dc.date.available2017-04-06T00:35:22Z
dc.identifierJournal of Chemical Physics. Melville: Amer Inst Physics, v. 128, n. 4, p. 5, 2008.
dc.identifier0021-9606
dc.identifierhttp://hdl.handle.net/11449/42387
dc.identifierhttp://acervodigital.unesp.br/handle/11449/42387
dc.identifier10.1063/1.2827457
dc.identifierWOS:000252821200001
dc.identifierWOS000252821200001.pdf
dc.identifierhttp://dx.doi.org/10.1063/1.2827457
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/885039
dc.descriptionThe electronic structure and spectroscopic properties (R(e), omega(e), omega(e)x(e), beta(e), and T(e)) of the ground state and the 22 lowest excited states of chlorine molecule were studied within a four-component relativistic framework using the MOLFDIR program package. The potential energy curves of all possible 23 covalent states were calculated using relativistic complete open shell configuration interaction approach. In addition, four component multireference configuration interaction with single and double excitation calculations were performed in order to infer the effects due to dynamical correlation in vertical excitations. The calculated properties are in good agreement with the available experimental data.
dc.languageeng
dc.publisherAmerican Institute of Physics (AIP)
dc.relationJournal of Chemical Physics
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.titleFully relativistic calculations on the potential energy surfaces of the lowest 23 states of molecular chlorine
dc.typeOtro


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