Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/3737
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dc.contributor.authorSLANINA, Z-
dc.contributor.authorMARTIN, Jan-
dc.contributor.authorGIJBELS, R-
dc.contributor.authorFRANCOIS, Jean-Pierre-
dc.date.accessioned2007-11-29T12:59:09Z-
dc.date.available2007-11-29T12:59:09Z-
dc.date.issued1993-
dc.identifier.citationCHEMICAL PHYSICS, 178(1-3). p. 77-82-
dc.identifier.issn0301-0104-
dc.identifier.urihttp://hdl.handle.net/1942/3737-
dc.description.abstractThe two recently elucidated isomers of B3N lowest in energy, the singlet linear ((1) Sigma(+)) and triangular ((1)A(1)') structures, are studied further. The all-electron limited configuration interaction method with an single and double excitations (CISD), quadratic configuration interaction with all singles and doubles (QCISD), and with a quasiperturbative treatment of higher excitations (QCISD(T)) are used together with a number of basis sets of the Pople family. Using standard G1 theory, the total atomization energy Sigma D-0 for the linear structure is found to be 1397 Kj/mol, which means the molecule is quite stable with respect to fragmentation. The X (1) Sigma(+) state has two intense IR bands in the 1100-1200 and 2000-2100 cm-(1) ranges and should be observable; isotopic substitution data have been given. The inter-isomeric thermodynamics is described using the best computed parameters, and it is shown that even at high temperatures the triangular form should represent at most about 3% of the B3N system.-
dc.language.isoen-
dc.publisherELSEVIER SCIENCE BV-
dc.rights© 1993 Published by Elsevier B.V.-
dc.titleON THE RELATIVE STABILITIES OF THE LINEAR AND TRIANGULAR FORMS OF B3N-
dc.typeJournal Contribution-
dc.identifier.epage82-
dc.identifier.issue1-3-
dc.identifier.spage77-
dc.identifier.volume178-
local.format.pages6-
local.bibliographicCitation.jcatA1-
dc.description.notesUNIV INSTELLING ANTWERP,INST MAT SCI,DEPT CHEM,B-2610 WILRIJK,BELGIUM.SLANINA, Z, LIMBURGS UNIV CENTRUM,DEPT SBG,UNIV CAMPUS,B-3590 DIEPENBEEK,BELGIUM.-
local.publisher.placePO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS-
local.type.refereedRefereed-
local.type.specifiedArticle-
dc.bibliographicCitation.oldjcatA1-
dc.identifier.doi10.1016/0301-0104(93)85052-A-
dc.identifier.isiA1993MP94200006-
local.provider.typeCrossRef-
local.uhasselt.uhpubyes-
item.fulltextNo Fulltext-
item.contributorFRANCOIS, Jean-Pierre-
item.contributorSLANINA, Z-
item.contributorMARTIN, Jan-
item.contributorGIJBELS, R-
item.fullcitationSLANINA, Z; MARTIN, Jan; GIJBELS, R & FRANCOIS, Jean-Pierre (1993) ON THE RELATIVE STABILITIES OF THE LINEAR AND TRIANGULAR FORMS OF B3N. In: CHEMICAL PHYSICS, 178(1-3). p. 77-82.-
item.accessRightsClosed Access-
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