Diabatic potential energy surfaces of the interacting triplet states 3A2 и 3B1 of the ozone molecule
O.V. Egorov1,2
1National Research Tomsk State University, Tomsk, Russia
2V.E. Zuev Institute of Atmospheric Optics of Siberian Branch of the Russian Academy of Science, Tomsk, Russia
Keywords: ozone, triplet state, potential energy surface, diabatization
Abstract
Three-dimensional ab initio potential energy surfaces of the interacting triplet states 3 A 2 and 3 B 1 of the О3 molecule are constructed within the diabatization approach implemented in the MOLPRO package. These two states are responsible for the strongest singlet-triplet transitions in the Wulf band of O3. The molecular orbitals are optimized by the state-averaged CASSCF with the active space CAS(18, 12) involving three electronic states ( X 1 A 1, 3 A 2, and 3 B 1). The correlation energy is computed by icMRCI(Q). The impact of the basis set size on the accuracy of both the adiabatic excitation energy and origins of the vibronic transitions is analyzed.
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