Vol. 36, issue 03, article # 1

Abstract:

Three-dimensional ab initio potential energy surfaces of the interacting triplet states ³A₂ and ³B₁ 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 (X¹A₁, ³A₂, and ³B₁). 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.
 

Keywords:

ozone, ab initio, triplet state, potential energy surface, diabatization

Figures:

References:

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