Electron Binding Energies of Dipole-Bound Anions at the Coupled Cluster Level with Single, Double, and Triple Excitations: HCN- and HNC-

February 22, 2002

Journal Article

Electron Binding Energies of Dipole-Bound Anions at the Coupled Cluster Level with Single, Double, and Triple Excitations: HCN- and HNC-

Abstract

The electron binding energies for the weak dipole-bound anions HCN- and HNC- were found to be 13.2 and 35.7 cm-1, respectively, at the coupled cluster level of theory with single, double, and triple excitations [CCSDT]. A more approximate approach, in which the triples contribution is treated perturbatively [CCSD(T)], provides an electron binding energy which is underestimated for HCN- by 25% and overestimated for HNC- by 19%. The new results provide benchmarks for model potentials aiming to reproduce dynamical correlation effects in electron-molecule interactions.

Revised: February 12, 2002 | Published: February 22, 2002

Citation

Peterson K.A., and M.S. Gutowski. 2002. Electron Binding Energies of Dipole-Bound Anions at the Coupled Cluster Level with Single, Double, and Triple Excitations: HCN- and HNC-. Journal of Chemical Physics 116, no. 8:3297-3299. PNNL-SA-35458.