Effect of electron correlation in the target wavefunction on electron-molecule scattering

J. R. Rumble, W. J. Stevens, D. G. Truhlar

Research output: Contribution to journalArticlepeer-review

18 Scopus citations

Abstract

Elastic scattering cross sections for electron scattering by N2 have been calculated in the static-plus-local-exchange model using two different target wavefunctions: Hartree-Fock (HF) and multi-configuration self-consistent-field first-order configuration interaction (MCSCF-FOCI). The range of impact energy considered is 1.5-30 eV. Inclusion of electron correlation in the target wavefunction changes the position of the Pi g low-energy resonance by about 0.5 eV. Non-resonant partial cross sections typically change by 2% at the equilibrium internuclear separation but sometimes more (up to 26% at the equilibrium internuclear distance and even more at stretched geometries).

Original languageEnglish (US)
Article number026
Pages (from-to)3151-3157
Number of pages7
JournalJournal of Physics B: Atomic and Molecular Physics
Volume17
Issue number15
DOIs
StatePublished - Dec 1 1984

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