Geometry of Ozone and Azide Ion in Ground and Certain Excited States

Abstract

A series of ab initio SCF MO calculations for ground and various closed-shell excited states of O3 and N3− have been carried out with a view toward investigating relationships between the geometries of these states. The calculations give quantitative verification to many of the assumptions made in previous empirical theories dealing with this subject and enlarge the scope of former quantitative schemes to include more quantitative predictions relative to steepness of potential surfaces of molecular states. Thus it is shown that the calculated SCF total energy surfaces of both O3 and N3− can be compared quite concisely in terms of a small number of differentiating orbital-energy curves.