Concerning the applicability of density functional methods to atomic and molecular negative ions

被引:190
作者
Galbraith, JM [1 ]
Schaefer, HF [1 ]
机构
[1] UNIV GEORGIA,CTR COMPUTAT QUANTUM CHEM,ATHENS,GA 30602
关键词
D O I
10.1063/1.471933
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
There is concern within theoretical chemistry that density functional methods are fundamentally in error for negative ions. We have tested this hypothesis by evaluating electron affinities for F and F-2 with a variety of density functionals and extremely large, diffuse basis sets. In addition, we have observed the behavior of a known unbound system Ne-. We have found no convincing evidence to support the claims of negative ion instability with density functional methods. (C) 1996 American Institute of Physics.
引用
收藏
页码:862 / 864
页数:3
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