The Journal of Chemical Physics · 2015 · 12 citations · 36 references
Natural SciencesChemistryPhysicsComputational ChemistryQuantum ChemistryTheoretical ChemistryAb Initio MethodsDensity Functional TheoryElectronic StructureInteratomic PotentialsMolecular Orbital TheoryMolecular SymmetryAb Initio Potential Energy SurfacesMolecular Electrostatic PotentialMolecular Potential Energy SurfacesMolecular Potential ModelsPotential Energy CurvesTransition Dipole Moment CalculationTransition Dipole MomentsTransition Moments
We report here ab initio calculated electronic transition dipole moments for the sodium dimer ion pair states of (1)Σg (+) symmetry. They vary strongly as a function of internuclear distance because of the effect of the Na(+) + Na(-) ion pair potential, which also causes the formation of additional wells and shoulders in the molecular potential energy curves. We also present a computational study of the transition dipole moment matrix elements and lifetimes for these ion-pair states.
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