Suitable definitions of the bond order (multiplicity) index and of the valence number of an atom in a molecule are also proposed for the SCF LCAO MO method. (The results apply also in the extended Hückel method.)DOI: 10.1016/0009-2614(83)80005-0 被引量: 1716 ...
Cs) have revealed the emergence of the charge loop current (cLC) order near the bond order (BO) phase. However, the origin of the cLC and its interplay with other phases have been uncovered. Here, we propose a novel mechanism of the cLC state, by focusing on the BO phase common in k...
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The relationship between electron–phonon (e-ph) interactions and charge-density-wave (CDW) order in the bismuthate family of high-temperature superconductors remains unresolved. We address this question using nonperturbative hybrid Monte Carlo calculati
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BCI parameters are classifiedparsimoniously according to two atom types and the bond order. We show howBCIs may be fitted rapidly by linear least squares to the calculated ab initioŽ . electrostatic potential ESP or to the electrostatic field. When appliedsimultaneously to a set of compounds ...
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1) Bond order and charges 键序与电荷2) bond charge density 键电荷密度 1. The ratio of bond charge density(ρ(O—H)/ρ(C—O)) for dissociating carboxylic group in each reagent was put out as the judgment for dissociation extent. 通过官能团羧基的键电荷密度及其比值ρ(O—H)/ρ(C—O...