Journal of Physics B Atomic and Molecular Physics · 1983 · 59 citations · 15 references
Natural SciencesChemistryPhysicsComputational ChemistryMolecular PhysicsQuantum ChemistryAb Initio MethodsMolecular Orbital TheoryMolecular ScatteringMolecular SpectroscopyScattering TheoryVibrational StructureAb Initio CalculationsElectron Correlation EffectsElectron ScatteringExcitation Cross SectionsResonance Cross SectionsResonance ParametersScatteringTotal Cross Sections
The total scattering and vibrational excitation cross sections for e-N2 scattering are calculated for the first time at intermediate energies using an ab initio method. The calculations are based on the use of numerical basis functions in the R-matrix method, and exchange and charge polarisation effects are included without parametrisation. At low energies, good agreement is obtained with other ab initio calculations both for the position and width of the 2 Pi g resonance. In the energy range from 20-30 eV the vibrational cross sections are dominated by the 2 Sigma u resonance, and it is found that the resonance parameters depend strongly on the internuclear separation. Finally, the dependence of the total cross section on the target wavefunction is discussed, and it is argued that accurate results may require the inclusion of electron correlation effects in the target.
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Paul E. Cade, Keith D. Sales, Arnold C. Wahl · The Journal of Chemical Physics · 1966 · 460 citations
Natural Sciences, Chemistry, Physics +16
Adiabatic Approximation for Scattering Processes
David M. Chase · Physical Review · 1956 · 360 citations
Electronic Structure of N2, CO, and BF
R. K. Nesbet · The Journal of Chemical Physics · 1964 · 286 citations
Natural Sciences, Chemistry, Physics +16