Calculation of the fine structure of the triplet state $$ ilde a^3 A_2 $$ of the ozone molecule by the method of multiconfiguration self-consistent field

Abstract

The zero-field splitting of the \(\tilde a^3 A_2 \) state of the O₃ molecule is interpreted on the basis of ab initio quantum-chemical calculations. The spin—orbit coupling with the ground X¹A₁ state is shown to make the main contribution to the zero-field splitting of the \(\tilde a^3 A_2 \) term (the state of the ³σπ type). The calculated parameters D and E agree well with experiment.