Electronic structure of unstable intermediates. II. the electronic structure of NNC, NCN, NCC, and CNC

Abstract

Ab initia LCAO MO SCF calculations of the equilibrium bond lengths in the linear molecules NNC, NCN, NCC, and CNC have been carried out, using DZ and DZ+P Slater orbital basis sets. The results are in reasonable agreement with experiment. Population analyses of the wavefunctions show these are very sensitive to the basis set used.