Journal of Chemical Physics, Vol.101, No.1, 409-415, 1994
Accurate Electron-Affinities of Small Carbon Clusters
Coupled-cluster calculations with large basis sets have been used to calculate the electron affinities of C-n (n = 1 - 5). Accurate geometries have been calculated, and correlation and basis set effects have been analyzed. The most complete calculations yield results in excellent agreement with experiment, and are a significant improvement over previous calculations. The results suggest the assignment of the photodetachment data to adiabatic electron affinities, rather than vertical electron detachment energies.
Keywords:BODY PERTURBATION-THEORY;SHELL HARTREE-FOCK;COUPLED-CLUSTER;BASIS-SETS;PHOTOELECTRON-SPECTROSCOPY;IONIZATION-POTENTIALS;SPECTRA;EXCITATIONS;ENERGIES;MODEL