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Title: | The structure, energetics and harmonic vibrations of B3N | Authors: | SLANINA, Z MARTIN, Jan FRANCOIS, Jean-Pierre GIJBELS, R |
Issue Date: | 1993 | Publisher: | ELSEVIER SCIENCE BV | Source: | 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. | Document URI: | http://hdl.handle.net/1942/3793 | DOI: | 10.1016/0009-2614(93)85033-K | ISI #: | A1993KF37900010 | Rights: | 1993 Published by Elsevier B.V. | Category: | A1 | Type: | Journal Contribution |
Appears in Collections: | Research publications |
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