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Electron affinities of metals computed by density functional theory and ab initio methods
Author(s) -
Jursic Branko S.
Publication year - 1997
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1997)61:1<93::aid-qua11>3.0.co;2-7
Subject(s) - density functional theory , ab initio , computational chemistry , chemistry , affinities , electronic correlation , electron affinity (data page) , ab initio quantum chemistry methods , thermodynamics , molecule , physics , stereochemistry , organic chemistry
An extensive computational study of the meal electron affinity was performed using the ab initio and density functional theory (DFT) methods. HF, MP2, MP3, MP4, QCISD, and QCISD(T) was used as computational methods, while the hybrid, local, and nonlocal DFT methods with the LYP, P86, PW91, and VWN correlation functionals were used. Two basis sets, one small and applicable to almost all metals (LanL2DZ) and one large [6‐311 + + G(3 df , 3 pd )] used only for small metals, were employed. The computed results were compared with the experimental data and the capabilities of the DFT methods to perform this study were discussed. © 1997 John Wiley & Sons, Inc.