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Most Cited Journal Articles 2005-Chemistry

Following is a CAS database record representing a highly cited journal article.

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CAS subject entries for this document include: Exchange, quantum mechanical; Quantum chemistry .

CAPLUS COPYRIGHT 2006 ACS on STN

TITLE:	Density-functional exchange-energy approximation with correct asymptotic behavior
AUTHOR(S):	Becke, A. D.
CORPORATE SOURCE:	Dep. Chem., Queen's Univ., Kingston, ON, K7L 3N6, Can.
SOURCE:	Physical Review A: Atomic, Molecular, and Optical Physics (1988), 38(6), 3098-100 CODEN: PLRAAN; ISSN: 0556-2791
PUBLISHER:
LANGUAGE:	English

ABSTRACT:
Current gradient-cor. d.-functional approxns. for the exchange energies of at. and mol. systems fail to reproduce the correct 1/r asymptotic behavior of the exchange-energy d. A gradient-cor. exchange-energy functional is given with the proper asymptotic limit. This functional, contg. only one parameter, fits the exact Hartree-Fock exchange energies of a wide variety of at. systems with remarkable accuracy, surpassing the performance of previous functionals contg. two parameters or more.

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