Simpleab initiocalculations on electronic structure and magnetism for benzene and borazine
作者:
PeterH. Blustin,
期刊:
Molecular Physics
(Taylor Available online 1978)
卷期:
Volume 36,
issue 1
页码: 279-285
ISSN:0026-8976
年代: 1978
DOI:10.1080/00268977800101561
出版商: Taylor & Francis Group
数据来源: Taylor
摘要:
The electronic structures of benzene and borazine are described by a straightforward extension of Frost's Floating Spherical Gaussian Orbital (FSGO) model. The results of variational calculations using three-centre two-electron π-orbitals are discussed mainly in connection with evaluations of the molar, diamagnetic and paramagnetic susceptibility tensors for the two molecules.
点击下载:
PDF (348KB)
返 回