Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/2992
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dc.contributor.authorCai, ZL-
dc.contributor.authorFRANCOIS, Jean-Pierre-
dc.date.accessioned2007-11-23T09:53:59Z-
dc.date.available2007-11-23T09:53:59Z-
dc.date.issued1999-
dc.identifier.citationCHEMICAL PHYSICS LETTERS, 300(1-2). p. 69-79-
dc.identifier.issn0009-2614-
dc.identifier.urihttp://hdl.handle.net/1942/2992-
dc.description.abstractThe equilibrium bond lengths, harmonic frequencies, first-order anharmonicity constants, rotational constants, centrifugal distortion constants, and rotation-vibrational constants, as well as the dipole moments, excitation and dissociation energies for the lowest (3)Sigma(-), (II)-I-3 and (1)Sigma(+) states of SiN+ have been calculated using CASSCF, CMRCI, CCSD(T) and density functional (B3LYP and B3PW91) theories combined with Dunning's correlation-consistent basis sets. Core-correlation effects have also been included in order to obtain a satisfactory accuracy for the spectroscopic constants. Our calculations strongly support (3)Sigma(-) as the ground state; the (II)-I-3 state lies only 460 cm(-1) above the (3)Sigma(-) state, while the (1)Sigma(+) state lies 6865 cm(-1) above the ground state. Our DFT calculations on the triplet surface of SiN+ converge to the (II)-I-3 state which is clearly not the ground state. (C) 1999 Elsevier Science B.V. All rights reserved.-
dc.language.isoen-
dc.publisherELSEVIER SCIENCE BV-
dc.titleAb initio study of the lowest 3Σ-, 3Π and 1Σ+ states of the SiN+ cation-
dc.typeJournal Contribution-
dc.identifier.epage79-
dc.identifier.issue1-2-
dc.identifier.spage69-
dc.identifier.volume300-
local.format.pages11-
dc.description.notesLimburgs Univ Ctr, Inst Sci Mat, IMO, Dept SBG, B-3590 Diepenbeek, Belgium.Francois, JP, Limburgs Univ Ctr, Inst Sci Mat, IMO, Dept SBG, Univ Campus, B-3590 Diepenbeek, Belgium.-
local.type.refereedRefereed-
local.type.specifiedArticle-
dc.bibliographicCitation.oldjcatA1-
dc.identifier.doi10.1016/S0009-2614(98)01329-3-
dc.identifier.isi000078390700010-
item.fulltextNo Fulltext-
item.validationecoom 2000-
item.contributorFRANCOIS, Jean-Pierre-
item.contributorCai, ZL-
item.fullcitationCai, ZL & FRANCOIS, Jean-Pierre (1999) Ab initio study of the lowest 3Σ-, 3Π and 1Σ+ states of the SiN+ cation. In: CHEMICAL PHYSICS LETTERS, 300(1-2). p. 69-79.-
item.accessRightsClosed Access-
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