✦ LIBER ✦

On the evaluation of molecular electron affinities by approximate density functional theory

✍ Scribed by T. Ziegler; G.L. Gutsev

Publisher: John Wiley and Sons
Year: 1992
Tongue: English
Weight: 661 KB
Volume: 13
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540130109

No coin nor oath required. For personal study only.

✦ Synopsis

The ability of approximate Density Functional Theory to calculate molecular electron affinities has been probed by a series of calculations on the hydrides CH,,, NH2, OH, and HC, as well as the multibonded species CN, BO, N1, OCN, and NO,. The simple Hartree-Fock Slater scheme lacks dynamic correlations and underestimates on the average the adiabatic electron affinities (EA<,<,) by 0.7 eV. A considerable improvement is obtained by the Local Density Approximation (LDA) in which dynamic correlation is included. Values from LDA calculation underestimate, on the average, the adiabatic electron affinities by 0.4 eV. The best agreement with experiment is obtained by the LDNNL scheme in which a nonlocal correction recently proposed by Becke is added to the LDA energy expression. The L D M L method underestimates EA,,,, by 0.2 eV. It is concluded that the LDN NL method affords EAn,,'s in as good agreement with experiment as ab initio techniques in which electron correlation is taken into account by extensive configuration interaction. A full geometry optimization has been carried out on the nine neutral sample molecules as well as the corresponding anions.

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