Covalent anion of Li ( HF ) 3 - system . An ab initio study

In this paper, we report the stability of the Li(HF) 3 molecular anion calculated at the MP2/631++G** and CCSD(T)/6-31++G** level of theory. Five possible conformers of Li(HF) 3 molecular anions have been determined employing ab initio MP2 method with 6-31++G** basis set. The most stable conformer of five Li(HF) 3 anions is in a cyclic ring structure Li(HF) 3 (1). From our calculations we show that the molecule is stable towards electron attachment, with an electron adiabatic electron affinity (AEA) of 199.5 meV (233.1 meV with zero point energy correction) and 471.3 meV at the MP2 and CCSD(T) levels, respectively. In addition we present vertical detachment energies of 230.2 meV and 795.8 meV at the MP2, CCSD(T), respectively. The importance of the latter has to do with the ability of experimental detection of this value.