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Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/3793

Title: THE STRUCTURE, ENERGETICS AND HARMONIC VIBRATIONS OF B3N
Authors: SLANINA, Z
MARTIN, Jan
GIJBELS, R
FRANCOIS, Jean-Pierre
Issue Date: 1993
Publisher: ELSEVIER SCIENCE BV
Citation: CHEMICAL PHYSICS LETTERS, 201(1-4). p. 54-58
Abstract: The structure, energetics and harmonic vibrations of B3N have been computed at a correlated ab initio level. The lowest potential energy structure found exhibits a linear BBNB arrangement, being followed by a D3h structure separated by about 60 kJ/mol. C2v and linear BBBN configurations are still higher in energy so that they are located above triplet minimum-energy structures. The predicted IR lines only partly match the available observed matrix data.
Notes: UNIV INSTELLING ANTWERP,INST MAT SCI,B-2610 WILRIJK,BELGIUM.SLANINA, Z, LIMBURGS UNIV CENTRUM,DEPT SBG,UNIV CAMPUS,B-3610 DIEPENBEEK,BELGIUM.
URI: http://hdl.handle.net/1942/3793
ISI #: A1993KF37900010
ISSN: 0009-2614
Type: Journal Contribution
Appears in Collections: Research publications

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