THE STRUCTURE AND STABILITY OF B-N(+) CLUSTERS

Authors
RICCA A BAUSCHLICHER CW
Citation
A. Ricca et Cw. Bauschlicher, THE STRUCTURE AND STABILITY OF B-N(+) CLUSTERS, Chemical physics, 208(2), 1996, pp. 233-242
Citations number
25
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics → ACNP
ISSN journal
03010104
Volume
208
Issue
2
Year of publication
1996
Pages
233 - 242
Database
ISI
SICI code
0301-0104(1996)208:2<233:TSASOB>2.0.ZU;2-9
Abstract
The geometries of B-n(+) clusters for n less than or equal to 14 have been optimized using density functional theory with the B3LYP function al. The most stable structure for each cluster is planar or quasi-plan ar. The B3LYP fragmentation energies are calibrated using coupled clus ter theory. Overall, our corrected fragmentation energies are in reaso nable agreement with experiment. Our results are compared with previou s theoretical results.