Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/7102
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dc.contributor.authorMARTIN, Jan-
dc.contributor.authorFRANCOIS, Jean-Pierre-
dc.contributor.authorGijbels, R.-
dc.date.accessioned2007-12-20T16:13:05Z-
dc.date.available2007-12-20T16:13:05Z-
dc.date.issued1992-
dc.identifier.citationChemical physics letters, 193(4). p. 243-250-
dc.identifier.urihttp://hdl.handle.net/1942/7102-
dc.description.abstractAbstract The structure, infrared spectrum, and heat of formation of B2N, B2N−, BO, and B2O have been studied ab initio. B2N is very stable; B2O even more so. B2N, B2N−, B2O, and probably B2N+ have symmetric linear ground-state structures; for B2O, an asymmetric linear structure lies about 12 kcal/mol above the ground state. B2N+, B2N− and B2O have intense asymmetric stretching frequencies, predicted near 870, 1590 and 1400 cm−1, respectively. Our predicted harmonic frequencies and isotopic shifts for B2O confirm the recent experimental identification by Andrews and Burkholder. Absorptions at 1889.5 and 1998.5 cm−1 in noble-gas trapped boron nitride vapor belong the BNB and BNBN (3Π), respectively; a tentative assignment of 882.5 cm−1 to BNB+ is proposed. Total atomization energies Σ De (Σ D0) are computed (accuracy ±2 kcal/mol) as: BO 193.1 (190.4), B2O 292.5 (288.7), B2N 225.0 (250.3) kcal/mol. The ionization potential and electron affinity of B2N are predicted to be 8.62±0.1 and 3.34±0.1 eV. The MP4-level additivity approximations involved in G1 theory results in errors on the order of 1 kcal/mol in the Σ De values.-
dc.language.isoen-
dc.titleThe structure, stability, and infrared spectrum of B2N, B2N+, B2N−, BO, B2O and B2N2-
dc.typeJournal Contribution-
dc.identifier.epage250-
dc.identifier.issue4-
dc.identifier.spage243-
dc.identifier.volume193-
dc.bibliographicCitation.oldjcat-
dc.identifier.doi10.1016/0009-2614(92)85662-T-
item.fulltextNo Fulltext-
item.accessRightsClosed Access-
item.contributorGijbels, R.-
item.contributorFRANCOIS, Jean-Pierre-
item.contributorMARTIN, Jan-
item.fullcitationMARTIN, Jan; FRANCOIS, Jean-Pierre & Gijbels, R. (1992) The structure, stability, and infrared spectrum of B2N, B2N+, B2N−, BO, B2O and B2N2. In: Chemical physics letters, 193(4). p. 243-250.-
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