Excited states of the CaAl molecule: An MRCI study

dc.creatorRIBAS, Vladir W.
dc.creatorROBERTO-NETO, Orlando
dc.creatorORNELLAS, Fernando R.
dc.creatorMACHADO, Francisco B. C.
dc.date.accessioned2012-10-20T05:23:51Z
dc.date.accessioned2018-07-04T15:49:35Z
dc.date.available2012-10-20T05:23:51Z
dc.date.available2018-07-04T15:49:35Z
dc.date.created2012-10-20T05:23:51Z
dc.date.issued2008
dc.identifierCHEMICAL PHYSICS LETTERS, v.460, n.4/Jun, p.411-416, 2008
dc.identifier0009-2614
dc.identifierhttp://producao.usp.br/handle/BDPI/31285
dc.identifier10.1016/j.cplett.2008.06.041
dc.identifierhttp://dx.doi.org/10.1016/j.cplett.2008.06.041
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1627923
dc.description.abstractAccurate potential energy curves, dissociation energies and spectroscopic constants for several low-lying doublet and quartet electronic states of CaAl were investigated using the CASSCF/MRCI methodology, and the cc-pVQZ basis set. Our results represent an improvement over a previous theoretical description, and also characterizes new higher excited states not previously investigated, thus confirming the assignment of four excited states investigated experimentally. With the theoretical transition moment functions, transition probabilities and radiative lifetimes were estimated via Einstein spontaneous emission coefficients. (c) 2008 Elsevier B. V. All rights reserved.
dc.languageeng
dc.publisherELSEVIER SCIENCE BV
dc.relationChemical Physics Letters
dc.rightsCopyright ELSEVIER SCIENCE BV
dc.rightsrestrictedAccess
dc.titleExcited states of the CaAl molecule: An MRCI study
dc.typeArtículos de revistas


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