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Most Cited Journal Articles 1999-Chemistry

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

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CAS indexed 1 chemical substance from this document. CAS subject entries for this document include: Proton affinity; Heat of ionization; Ionization potential and energy; and 2 additional concepts.

CAPLUS COPYRIGHT 2002 ACS

TITLE:	Density-functional thermochemistry. III. The role of exact exchange
AUTHOR(S):	Becke, Axel D.
CORPORATE SOURCE:	Dep. Chem., Queen's Univ., Kingston, ON, K7L 3N6, Can.
SOURCE:	J. Chem. Phys. (1993), 98(7), 5648-52 CODEN: JCPSA6; ISSN: 0021-9606
PUBLISHER:	American Institute of Physics
LANGUAGE:	English

ABSTRACT:
Despite the remarkable thermochem. accuracy of Kohn-Sham d.-functional theories with gradient corrections for exchange-correlation, the author believes that further improvements are unlikely unless exact-exchange information is considered. Arguments to support this view are presented, and a semiempirical exchange-correlation functional (contg. local-spin-d., gradient, and exact-exchange terms) is tested for 56 atomization energies, 42 ionization potentials, 8 proton affinities, and 10 total at. energies of first- and second-row systems. This functional performs better than previous functionals with gradient corrections only, and fits expt. atomization energies with an impressively small av. abs. deviation of 2.4 kcal/mol.