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|Title: ||THE STRUCTURE, ENERGETICS AND HARMONIC VIBRATIONS OF B3N|
|Authors: ||SLANINA, Z|
|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.|
|ISI #: ||A1993KF37900010|
|Type: ||Journal Contribution|
|Appears in Collections: ||Research publications|
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