Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/3156
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dc.contributor.authorFRANCOIS, Jean-Pierre-
dc.contributor.authorCai, F-
dc.date.accessioned2007-11-26T16:18:31Z-
dc.date.available2007-11-26T16:18:31Z-
dc.date.issued1998-
dc.identifier.citationCHEMICAL PHYSICS, 234(1-3). p. 59-68-
dc.identifier.issn0301-0104-
dc.identifier.urihttp://hdl.handle.net/1942/3156-
dc.description.abstractThe equilibrium bond lengths (r(e)), harmonic frequencies (omega(e)), first- and second-order anharmonicity constants (omega(e)x(e), omega(e)y(e)), rotational constants (B-e), centrifugal distortion constants (D-e), rotation-vibrational and centrifugal coupling constants (alpha(e) and beta(e), respectively) for the X(2)Sigma(+) and A (2)Pi states of the SiO+ cation have been calculated at the complete active space self-consistent field (CASSCF), internally contracted multireference configuration interaction (CMRCI), coupled cluster (CCSD(T)) and hybrid density functional (B3LYP and B3PW91) methods with Dunning's correlation-consistent basis sets. The excitation energy (T-e) of the A (2)Pi state has also been computed at these theoretical levels. Dipole moments (mu(0)) of SiO+ in the X(2)Sigma(+) and A (2)Pi states are also given. Our calculations show that core correlation must be considered in order to obtain a satisfactory accuracy for the spectroscopic constants, and that the B3PW91 method can predict very well the geometry and harmonic frequency of the X(2)Sigma(+) State of SiO+. (C) 1998 Elsevier Science B.V. All rights reserved.-
dc.language.isoen-
dc.publisherELSEVIER SCIENCE BV-
dc.titleAb initio study of the X-2 Sigma(+) and A(2)Pi states of the SiO+ cation including the effect of core correlation-
dc.typeJournal Contribution-
dc.identifier.epage68-
dc.identifier.issue1-3-
dc.identifier.spage59-
dc.identifier.volume234-
local.format.pages10-
dc.description.notesLimburgs Univ Ctr, Dept SBG, Inst Sci Mat, B-3590 Diepenbeek, Belgium.Francois, JP, Limburgs Univ Ctr, Dept SBG, Inst Sci Mat, Univ Campus, B-3590 Diepenbeek, Belgium.-
local.type.refereedRefereed-
local.type.specifiedArticle-
dc.bibliographicCitation.oldjcatA1-
dc.identifier.doi10.1016/S0301-0104(98)00113-X-
dc.identifier.isi000075261100004-
item.fulltextNo Fulltext-
item.validationecoom 1999-
item.contributorFRANCOIS, Jean-Pierre-
item.contributorCai, F-
item.fullcitationFRANCOIS, Jean-Pierre & Cai, F (1998) Ab initio study of the X-2 Sigma(+) and A(2)Pi states of the SiO+ cation including the effect of core correlation. In: CHEMICAL PHYSICS, 234(1-3). p. 59-68.-
item.accessRightsClosed Access-
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