TY - JOUR
T1 - The mutual polarization of reactants
T2 - Fukui function description of the charge reorganization
AU - Korchowiec, Jacek
AU - Chandra, Asit K.
AU - Uchimaru, Tadafumi
AU - Kawahara, Shun Ichi
AU - Matsumura, Kazunari
AU - Tsuzuki, Seiji
AU - Mikami, Masuhiro
PY - 1999/7/23
Y1 - 1999/7/23
N2 - The diagonal and off-diagonal Fukui functions (FFs) constitute the charge transfer FF that describes reorganization in the electron density due to charge transfer. In this Letter, we consider the mutual polarization of the reactants. We prove that the off-diagonal FF is related to charge reorganization due to the polarization process. The change in the electron density of a given reactant caused by a perturbation in the external potential (due to nuclei) is proportional to the off-diagonal FF. The self-consistent charge and configuration method for a subsystem is used to illustrate this concept numerically.
AB - The diagonal and off-diagonal Fukui functions (FFs) constitute the charge transfer FF that describes reorganization in the electron density due to charge transfer. In this Letter, we consider the mutual polarization of the reactants. We prove that the off-diagonal FF is related to charge reorganization due to the polarization process. The change in the electron density of a given reactant caused by a perturbation in the external potential (due to nuclei) is proportional to the off-diagonal FF. The self-consistent charge and configuration method for a subsystem is used to illustrate this concept numerically.
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U2 - 10.1016/S0009-2614(99)00606-5
DO - 10.1016/S0009-2614(99)00606-5
M3 - Article
AN - SCOPUS:0003938940
SN - 0009-2614
VL - 308
SP - 229
EP - 234
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 3-4
ER -