Publication
Title
Structure and vibrations of BnNn (n=3-10)
Author
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.
Language
English
Source (journal)
Chemical physics letters. - Amsterdam
Publication
Amsterdam : 1996
ISSN
0009-2614
Volume/pages
248:1-2(1996), p. 95-101
ISI
A1996TN65500016
Full text (Publisher's DOI)
UAntwerpen
Faculty/Department
Research group
Publication type
Subject
External links
Web of Science
Record
Identification
Creation 29.02.2012
Last edited 06.07.2017