期刊
JOURNAL OF COMPUTATIONAL CHEMISTRY
卷 23, 期 14, 页码 1347-1356出版社
WILEY
DOI: 10.1002/jcc.10141
关键词
electron localization; electron delocalization; open-shell; topological analysis; electron-pair density; non-nuclear attractor; Atoms in Molecules theory
Localization and delocalization indices derived in the framework of the quantum Atoms in Molecules theory have recently been used to analyze the electron-pair structure of closed-shell molecules. Here we report calculations of localization and delocalization indices for open-shell molecules at the Hartree-Fock (HF) level. Several simple doublet and triplet radical molecules are studied. In general, interatomic delocalization between bonded atoms is heavily dependent on the order and polarity of the bond. Unpaired electrons also have a significant effect on the interatomic delocalization indices. Indeed, for many radicals, the analysis of the spin components reveals that the interatomic delocalization is very different for alpha and beta spin electrons in many cases. In general, at the HF level, the results can be rationalized in terms of orbital contributions. However, the definition of localization and delocalization indices is completely general, and they could be calculated at any level of theory, provided that the one- and two-electron densities are available. (C) 2002 Wiley Periodicals, Inc.
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