The Journal of Chemical Physics · 1952 · 95 citations · 6 references
Natural SciencesChemistryPhysicsMolecular PhysicsQuantum ChemistryTheoretical ChemistryAb Initio MethodsMolecular Excited StatesMolecular Orbital TheoryRelativistic Quantum MechanicsSelection RulesSpin-orbit Selection RulesState Transition ProbabilitiesTransition ProbabilitiesTriplet State LifetimesTriplet States
Transition probabilities and selection rules are calculated for the lower triplet-singlet transitions of benzene. The relativistic spin-orbit coupling term combines the triplet state with an intermediate singlet state, and then dipole transition to the ground state occurs. The selection rules are deduced group-theoretically, and the transition probabilities are calculated using the LCAO one-electron approximation. The effect of vibration is discussed. The theoretical results obtained agree with Shull's and McClure's experimental results.
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