期刊
JOURNAL OF MATHEMATICAL CHEMISTRY
卷 49, 期 2, 页码 562-575出版社
SPRINGER
DOI: 10.1007/s10910-010-9763-6
关键词
Bond order; Communication channel; Information scattering; Covalency; Ionicity
Communication Theory of Chemical Bond (CTCB) in atomic orbital resolution is used to define entropic bond orders of diatomic molecular fragments. Partial communication channels for separated information flows from atomic centers and two alternative output-reducion schemes with their entropic descriptors are proposed. Also two types of information that can be transmitted through communication system are identified: information about molecular electron occupations and information about bonding shares of atomic orbitals. The former is used to evaluate an average number of electrons engaged in bond forming process while the latter provides information about electron localization in chemical bond. Calculated entropic bond orders and their IT-covalency and IT-ionicity components are in good agreement with both chemical intuition and MO theory predictions.
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