Ab Initio Study of Excited States of CN- Stabilized in Point-Charge Lattices

摘要

An MCSCF approach is used to study low lying excited electronic states of CN- and CN in vacuo and in point charge lattices. The latter simulate the electrostatic potential that renders excited states of CN- stable against autoionization in ionic lattices. The results provide strong support for a 3 sigma + assignment for the excited state involved in the UV emission spectrum of CN--in alkali halide substrates. Keywords: Cyanide anion, Ab initio computations, Excited electronic states, Point charge lattices. Reprints. (MJM)