摘要
提出了利用定域分子轨道重心确定分子轨道的对称性。确定了线型的、非线型的、环状的分子定域分子轨道对称性。结果表明非线型分子和其中双中心键具有相同对称性,但含孤对或三中心键的分子则存在一些差别。还讨论了定域分子轨道的特征。
The centroids of localized orbitals (LMO_s) are used to determine the symmetry of LMO_s. The symmetries of LMO_s for linear, monlinear and cyclic molecules are determined. The results show that the symmetry of nonlinear molecule is the same as the symmetry of its two-center bonds, but differs from the symmetry of its lone pairs or its three-center bonds Charcters of LMO_s are also discussed.
出处
《化学研究与应用》
CAS
CSCD
1993年第3期55-58,共4页
Chemical Research and Application
基金
国家自然科学基金
高等学校博士学科点专项科研基金
关键词
定域分子轨道
对称性
化学键
Localized molecular orbital
Centroids of LMO Symmetry
Chemical bond
