Long-range ab initio potential energy surface for the ground electronic state of the ozone molecule with the accurate dissociation asymptote

Chemical Physics Letters(2023)

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摘要
•The ab initio potential energies of O3 were computed with the extended CAS(24,15) reference.•The SO coupling between 9 multiplet electronic states approaching De was included.•An excellent agreement was achieved between the empirical and theoretical values of De.•The long-range (RO2-O≥5a0) ab initio PES was developed in the scattering coordinates.
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关键词
Ozone molecule,Ab initio,Dissociation limit,Potential energy surface,Spin–orbit coupling
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