Adiabatic electron affinities of small superhalogens: LiF2, LiCl2, NaF2, and NaCl2

@inproceedings{Gutsev1997AdiabaticEA,
  title={Adiabatic electron affinities of small superhalogens: LiF2, LiCl2, NaF2, and NaCl2},
  author={Gennady L. Gutsev and Rodney J. Bartlett and Alexander I. Boldyrev and Jack D. Simons},
  year={1997}
}
Geometries and frequencies for the neutral MX2 and ionic MX2− species (M=Li, Na, and X=F, Cl) are studied by several theoretical methods: density functional theory (Becke-3-Lee-Yang-Parr) [DFT(B3LYP)], second-order many-body perturbation theory [MBPT(2)], and coupled-cluster with singles and doubles (CCSD). The geometries optimized at the CCSD/6-311+G(d) level are used in CCSD(T) calculations with a large atomic natural orbital basis to compute adiabatic electron affinities (EAad), which are… CONTINUE READING