Molecular and electronic structure of ozone and thiozone from LCAO local density calculations

Abstract

LCAO local density calculations for ozone yield a ground state geometry in good agreement with experiment (R = 1.27 Å vs. 1.278 Å (exp.), θ = 117.5° vs. 116.8° (exp.)). A second local minimum is found about 45 kcal/mol higher for a cyclic geometry (R = 1.44 Å, θ = 60°). For S3 the calculations predict a bent ground state (R = 2.00 Å, θ = 116°) with the cyclic geometry (R = 2.125 Å, θ = 58°) about 15 kcal/mol higher.