期刊
JOURNAL OF MATHEMATICAL CHEMISTRY
卷 51, 期 6, 页码 1619-1633出版社
SPRINGER
DOI: 10.1007/s10910-013-0169-0
关键词
Wiberg's index; Bond order decomposition; Localized orbital; Molecular orbital; Scattering operator; Communication theory
资金
- Department of Chemistry, Jagiellonian University [PSP: K/DSC/000133]
A simple method of analysing and localization of canonical molecular orbitals for particular chemical bond using the MO-resolved bond-order decomposition scheme is presented. An alternative definition of classical bond order orbitals is provided and links to communication theory of the chemical bond are outlined and briefly discussed. The introduced procedure of decomposition of quadratic bond orders allows one to analyse two- as well as three- center chemical bonds within the framework of the same theory.
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