QUANTUM-CHEMISTRY STUDY ON B14, B14(2-), AND B14H14(2-)

Authors
LI QS GU FL TANG AC
Citation
Qs. Li et al., QUANTUM-CHEMISTRY STUDY ON B14, B14(2-), AND B14H14(2-), International journal of quantum chemistry, 50(3), 1994, pp. 173-179
Citations number
15
Categorie Soggetti
Chemistry Physical
Journal title
International journal of quantum chemistry → ACNP
ISSN journal
00207608
Volume
50
Issue
3
Year of publication
1994
Pages
173 - 179
Database
ISI
SICI code
0020-7608(1994)50:3<173:QSOBBA>2.0.ZU;2-O
Abstract
The structure of B-14, B-14(2-), and B14H142- in octahedral symmetry h as been investigated by ab initio calculations at the STO-3G and 4-31G levels. The relationship of molecular orbitals among them has been an alyzed and it can be found that the number of valence bonding orbitals of high borane obeys the Wade rule. The similarities and difference b etween boron clusters and carbon clusters are also discussed. (C) 1994 John Wiley & Sons, Inc.