Title
Structure and vibrations of BnNn (n=3-10)Structure and vibrations of BnNn (n=3-10)
Author
Faculty/Department
Faculty of Sciences. Chemistry
Research group
Department of Chemistry
Publication type
article
Publication
Amsterdam,
Subject
Physics
Chemistry
Source (journal)
Chemical physics letters. - Amsterdam
Volume/pages
248(1996):1-2, p. 95-101
ISSN
0009-2614
ISI
A1996TN65500016
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Abstract
The structure and harmonic vibrations of BnNn clusters (n = 3-10) have been investigated using density functional theory with exact-exchange contributions. All structures are found to be cumulenic D-nh rings (equal bonds, alternating angles), with one intense out-of-plane mode and three infrared-active degenerate modes, of which the top one is extremely intense and asymptotically goes to about 2040 cm(-1) for high n. SCF calculations perform relatively well (especially for n odd), contrary to the isoelectronic C-2n clusters. As n increases, the NBN angle approaches 180 degrees. The isoelectronic principle is seen to be followed only partially (odd n) for the similarity between BnNn and C-2n clusters.
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