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Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/3459

Title: Structure and vibrations of BnNn (n=3-10)
Authors: MARTIN, Jan
EL-YAZAL, Jamal
FRANCOIS, Jean-Pierre
Issue Date: 1996
Publisher: ELSEVIER SCIENCE BV
Citation: CHEMICAL PHYSICS LETTERS, 248(1-2). p. 95-101
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.
Notes: UNIV INSTELLING ANTWERP,DEPT CHEM,INST MAT SCI,B-2610 WILRIJK,BELGIUM.Martin, JML, LIMBURGS UNIV CENTRUM,INST MAT SCI,DEPT SBG,UNIV CAMPUS,B-3590 DIEPENBEEK,BELGIUM.
URI: http://hdl.handle.net/1942/3459
DOI: 10.1016/0009-2614(95)01302-4
ISI #: A1996TN65500016
ISSN: 0009-2614
Type: Journal Contribution
Appears in Collections: Research publications

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