The electron affinities of transition metal atoms at the CCSD(T) and density functional levels of theory

被引：27
作者：
Bauschlicher, CW
Gutsev, GL
机构：
[1] NASA, Ames Res Ctr, Space Technol Div, Moffett Field, CA 94035 USA
[2] Univ Virginia, Dept Chem, Charlottesville, VA 22901 USA
来源：
THEORETICAL CHEMISTRY ACCOUNTS | 2002年 / 108卷 / 01期
关键词：
density functional theory; CCSD(T); electron affinities;
D O I：
10.1007/s00214-002-0343-0
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The electron affinities of Ti, V, Cr, Fe, Co, Ni. and Cu are computed using the density function theory and CCSD(T) approaches. Overall the CCSD(T) approach yields the best results. For this property, the B3LYP, BLYP, and BP86 functionals perform better than the BPW91, PBEPBE, and PBE1PBE ones. The accuracy of all the methods is higher if the number of 3d electrons is the same in the neutral atom and the anion. This is especially true for the density functional theory methods.
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页码：27 / 30
页数：4
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