Following is a CAS database record representing a highly cited journal article.
|
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.
Updated 4/9/2007 9:09:17 AM
