Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/3952
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dc.contributor.authorMARTIN, Jan-
dc.contributor.authorFRANCOIS, Jean-Pierre-
dc.contributor.authorGIJBELS, R-
dc.date.accessioned2007-11-30T08:13:35Z-
dc.date.available2007-11-30T08:13:35Z-
dc.date.issued1991-
dc.identifier.citationZEITSCHRIFT FUR PHYSIK D-ATOMS MOLECULES AND CLUSTERS, 21(1). p. 47-55-
dc.identifier.issn0178-7683-
dc.identifier.urihttp://hdl.handle.net/1942/3952-
dc.description.abstractThe lowest 1-SIGMA+ and 3-PI states of the BN molecule have been studied using the quadratic configuration interaction method and (spdf) basis sets. The lowest 1-SIGMA+ and 3-PI states lie extremely closely (T(e) almost-equal-to 100 cm-1) together; it is not clear which is the ground state. The very small separation should form a useful benchmark for basis sets and electron correlation methods. The dissociation energy D0 is computed to be 103.9 +/- 2 kcal/mol. A self-consistent set of spectroscopic constants is derived from a combination of ab initio and experimental data. JANAF-style thermodynamic functions in the range 100-6000 K, including anharmonic, rovibrational coupling, centrifugal stretching, and spin-orbit coupling effects are computed using direct numerical summation over the 25 lowest electronic states. A modified procedure for the latter is outlined that reduces computer time by one or two orders of magnitude without compromise in accuracy.-
dc.language.isoen-
dc.publisherSPRINGER VERLAG-
dc.titleAbinitio spectroscopy and thermochemistry of the bn molecule-
dc.typeJournal Contribution-
dc.identifier.epage55-
dc.identifier.issue1-
dc.identifier.spage47-
dc.identifier.volume21-
local.format.pages9-
dc.description.notesUNIV INSTELLING ANTWERP,INST MAT SCI,DEPT CHEM,B-2610 WILRIJK,BELGIUM.MARTIN, JML, LIMBURGS UNIV CENTRUM,DEPT SBM,UNIV CAMPUS,B-3590 DIEPENBEEK,BELGIUM.-
local.type.refereedRefereed-
local.type.specifiedArticle-
dc.bibliographicCitation.oldjcatA1-
dc.identifier.doi10.1007/BF01426617-
dc.identifier.isiA1991GA17200008-
item.contributorFRANCOIS, Jean-Pierre-
item.contributorMARTIN, Jan-
item.contributorGIJBELS, R-
item.fulltextNo Fulltext-
item.fullcitationMARTIN, Jan; FRANCOIS, Jean-Pierre & GIJBELS, R (1991) Abinitio spectroscopy and thermochemistry of the bn molecule. In: ZEITSCHRIFT FUR PHYSIK D-ATOMS MOLECULES AND CLUSTERS, 21(1). p. 47-55.-
item.accessRightsClosed Access-
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