Ab Initio Calculation of the Electronic Structure of Carbon Suboxide

Abstract

An ab initio LCGO MO SCF calculation with geometry search is carried out on C₃O₂. The structure is determined to be linear with $\mathrm{C}–\mathrm{C}$ and $\mathrm{C}–\mathrm{O}$ bond distances of 1.332 and 1.243 Å, respectively. The electronic configuration is determined, and one‐electron properties are calculated. Potential functions are reported and discussed with particular emphasis on the low‐frequency bending mode about the central carbon atom.