Journal of Physics B Atomic Molecular and Optical Physics · 1993 · 13 citations · 16 references
Natural SciencesChemistryPhysicsAtomic PhysicsQuantum MechanicsTheoretical ChemistryAtomistic ModelingAtomistic SimulationHydrogen AtomInteratomic PotentialsMolecular Orbital TheoryMolecular SimulationClassical Trajectory SimulationsElectronic Structure SimulationMolecular Potential ModelsQuantum Chemistry SimulationScreened Coulomb PotentialSemiclassical AnalysisSemiclassical ApproximationWavefunction Analysis
The electron capture process from Na*(3p+or-1)) atoms by a proton has been studied both classically and semiclassically in the energy range from 1 to 10 keV. In the classical model, we have developed a three-body classical trajectory Monte Carlo (CTMC) method with both a Coulomb potential and a model potential for the e--Na+ interaction. In the semiclassical model an adiabatic molecular basis including an electron translation factor is employed to describe the electronic wavefunction. When the e--Na+ interaction is described by a model potential, at large impact parameter the CTMC probabilities are in good agreement with the semiclassical molecular probabilities at low energies and with the semiclassical atomic probabilities at higher energies.
16