Items for "Spin-Orbit Coupling"

Electronic States of the Ultramarine Chromophore S₃^-

The potential energy surfaces and the spin–orbit couplings for states correlating with the lowest dissociation asymptote S₂(X³Σ^-_g) + S^-(²P) of the radical anion of thiozone have been calculated by full valence complete active space self-consistent field (CASSCF), internally contracted multi-reference configuration interaction (IC-MRCI) and for some of the states also by restricted coupled cluster with perturbative triples (RCCSD(T)) ab initio methods...

Keywords: Thiozonide, Ozonide, UV Spectra, Spin-Orbit Coupling, IR Transitions