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The antiparallel electron correlation coefficient and Coulomb hole structure
Author(s) -
Xu WeiXing
Publication year - 1999
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1999)74:1<1::aid-qua1>3.0.co;2-y
Subject(s) - antiparallel (mathematics) , coulomb , electron , physics , electronic correlation , correlation coefficient , condensed matter physics , range (aeronautics) , atomic physics , quantum mechanics , materials science , mathematics , statistics , magnetic field , composite material
Based on the charge density functional theory, a simple method is proposed to calculate the antiparallel electron correlation coefficient, correlation charge, and correlation energy. In contrast to the result stated in the literature, our analysis reveals that the Coulomb hole has a fine structure. To our knowledge, this is the first time it has been proven that the electrons obey the curve correlation law in an intermediate separation range but the electrons obey the linear correlation law in small and large separation ranges. ©1999 John Wiley & Sons, Inc. Int J Quant Chem 74: 1–6, 1999