Knowledge Bank

Recent developments in MCSCF technology have extended the range of molecules for which accurate ab initio characterization is practical. Calculations of this type show that the lowest triplet state of ozone is bound by $0.6\pm 0.1$ eV with respect to the atom plus diatomic asymptote. The potential energy surfaces involved in this calculation allow an estimate of the vibrational density of states for both the ground and excited electronic states. This work was supported in part by the Advanced Research Projects Administration of the U. S. Department of Defense, ARPA Order No. 2022.