An atomic kinetic energy functional with full Weizsacker correction期刊界 All Journals 搜尽天下杂志传播学术成果专业期刊搜索期刊信息化学术搜索

An atomic kinetic energy functional with full Weizsacker correction

Authors:	Acharya P K Bartolotti L J Sears S B Parr R G

Affiliation:	Department of Chemistry, University of North Carolina, Chapel Hill, North Carolina 27514.

Abstract:	A functional is proposed for representing the electronic kinetic energy of the ground state of an N-electron atom or ion in terms of its electron density, Formula: see text] Here T_w is the Weizsacker quantity (⅛)∫(ρ·ρ/ρ)dτ and T₀ is the Thomas-Fermi quantity C_F ∫ ρ^{5 / 3}dτ. From Hartree-Fock data on 55 neutral atoms, C = 1.412 ± 0.033; for 1200 atoms and ions, C = 1.332 ± 0.053. The proposed functional gives the derivative δT/δρ its most important correct properties. The term T_w is shown to give the kinetic energy of the K shell, whereas the term (C/N^⅓)T₀ gives an incorrect statistical estimate of that energy. An alternative correction -(C/N^⅓)T gives even better results.

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