화학공학소재연구정보센터
Journal of Chemical Physics, Vol.105, No.2, 862-864, 1996
Concerning the Applicability of Density-Functional Methods to Atomic and Molecular Negative-Ions
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.