Theoretical Studies of Excited State Energy Transfer and Radiative Properties of Transient Species Using MCSCF/CI (Multi-Configuration Self-Consistent Field/Configuration Interaction) Methods.

摘要

The broad goal of our research program was to study excited state chemistry, and electronic energy transfer and chemical energy redistribution processes, using the methods of ab initio electronic structure theory. Over the period of this grant we have studied the properties of several subspecies participating in this reaction including radiative decay of metastable atomic species, and the electronic structure, bonding and optical properties of the alkaline earth oxides. Ultimately we were able to characterize several regions of the lowest singlet and triplet potential energy surfaces of reaction 1 at the SCF/two configuration SCF(TCSCF)/CI level.