The Bonding Nature of the Canonical Molecular Orbitals in Simple Diatomic Molecules
作者:
Tse‐Chiang Chang,
期刊:
Journal of the Chinese Chemical Society
(WILEY Available online 1996)
卷期:
Volume 43,
issue 1
页码: 1-5
ISSN:0009-4536
年代: 1996
DOI:10.1002/jccs.199600001
出版商: WILEY‐VCH Verlag
关键词: Photoelectron spectroscopy;Bond order;Hybrid Orbitals
数据来源: WILEY
摘要:
AbstractThe bonding nature of the canonical molecular orbitals 2σg, 2σu and 3σg in the molecules N2,O2, F2and the related analogous molecular orbitals in the molecules P2and CO, is analysed using Weinhold's natural bond orbital set. When the canonical molecular orbitals can be well localized into natural bond orbitals, the covalent bond can be completely attributed to the bonding type natural bond orbitals. The decomposition of canonical molecular orbitals into the natural bond orbital basis then gives the weighted bond order as the component of the bonding portion in the canonical molecular orbital. The weighted bond order results match the photoelectron spectroscopy assignment quite satisfactori
点击下载:
PDF
(341KB)
返 回