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The structure, energetics and harmonic vibrations of B3N

✍ Scribed by Zdeněk Slanina; Jan M.L. Martin; Jean-Pierre François; Renaat Gijbels

Book ID
103036482
Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
421 KB
Volume
201
Category
Article
ISSN
0009-2614

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✦ Synopsis

The structure, energetics and harmonic vibrations of BrN have been computed at a correlated ab initio level. The lowest potential energy structure found exhibits a linear BBNB arrangement, being followed by a Drx structure separated by about 60 !cJ/mol. Cr, 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.

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