Journal of Chemical Physics, Vol.118, No.16, 7297-7302, 2003
Shape resonance of H-2(-) anion stabilized in a molecular trap
The possibility of stabilizing an electronically metastable anion in a molecular trap is studied using ab initio electronic structure methods. The low-energy H-2(-) p-wave (2)Sigma(u)(+) shape resonance state is used as the metastable anion solute, and a pair of inwardly oriented LiCN molecules (NCLi...LiCN) is used as a molecular trap. It is found that for the (NCLi...LiCN) trap at its local minimum geometry, the B-2(2u) state (that corresponds to the (2)Sigma(u)(+) state for the isolated H-2(-)) becomes electronically stable and is the ground state of the system. It is also found that, in this model trap, two other (excited) anionic states are bound ((2)A(g) and B-2(3u)). Detailed numerical results are presented for the (NCLi...H-2...LiCN)(-) species (i.e., the trapped H-2(-)) whose vertical electron detachment energy is 3.429 eV at the CCSD(T) level with the aug-cc-pVDZ basis sets. (C) 2003 American Institute of Physics.