Low‐energy electron–molecule scattering: Comparison of coupled channel treatments of e−N2 scattering at 13.6 eV using various approximations to the static and exchange potentials and an approximate polarization potential

We consider vibrationally and electronically elastic electron scattering by N2 at 13.6 eV impact energy. We use four combinations (S, SP, SE, and SEP) of the static (S), exchange (E), and polarization (P) potentials, four target molecular orbital wave functions (INDO/1s, INDO/1s with double zeta core, and Cade–Sales–Wahl and Ermler ab initio), and two local exchange approximations (semiclassical and Hara free‐electron gas). We also consider the effect of using an accurate wave function for the spherical average and lowest order anisotropy and an INDO/1s wave function for higher order anisotropies, as well as other combinations. The effects of approximations to the various terms in the interaction potential and the target wave function are illustrated by calculations of the partial integral cross sections.

[1]  D. Truhlar,et al.  SCF treatment of charge polarization effects in intermediate-energy electron scattering calculations with applications to N2. [Self Consistent Field] , 1979 .

[2]  D. Truhlar,et al.  Model potentials for electron scattering: Converged close coupling calculations for the differential cross section for e−N2 at 30–50 eV , 1978 .

[3]  D. Dill,et al.  Differential elastic electron scattering cross sections for N 2 from 0 to 30 eV , 1978 .

[4]  L. Collins,et al.  Exchange in low-energy electron-molecule scattering: Free-electron-gas model exchange potentials and applications to e-H2 and e-N2 collisions , 1978 .

[5]  D. Truhlar,et al.  Semiclassical exchange approximation for inelastic electron scattering , 1978 .

[6]  V. McKoy,et al.  Discrete-basis-set calculation for e-N2 scattering cross sections in the static-exchange approximation , 1978 .

[7]  D. Truhlar,et al.  Erratum: Ab initio and semiempirical calculations of the static potential for electron scattering of the nitrogen molecule (The Journal of Chemical Physics (1972) 57 (4788)) , 1978 .

[8]  B. Schneider,et al.  Electron-molecule scattering theory: An R -matrix study of low-energy elastic e - N 2 collisions in the static-exchange approximation , 1977 .

[9]  L. Collins,et al.  Low-energy electron-molecule scattering: Application of coupled-channel theory to e-CO/sub 2/ collisions. [0. 07 to 10. 0 eV] , 1977 .

[10]  R. S. Mulliken,et al.  Molecular orbital correlation diagrams for He2, He2+, N2, N2+, CO, and CO+ , 1977 .

[11]  P. Burke,et al.  The scattering of low-energy electrons by diatomic molecules , 1977 .

[12]  L. Collins,et al.  Convergence studies of low-energy static e-N2 collisions , 1977 .

[13]  V. McKoy,et al.  A simple method for evaluating low-energy electron-molecule scattering cross sections using discrete basis functions , 1976 .

[14]  D. Truhlar,et al.  Infinite‐order sudden approximation for rotational excitation of hydrogen molecules by electrons in the energy range 10–40 eV , 1976 .

[15]  Donald G. Truhlar,et al.  Approximations for the exchange potential in electron scattering , 1975 .

[16]  T. Dunning.  Gaussian Basis Functions for Use in Molecular Calculations. IV. The Representation of Polarization Functions for the First Row Atoms and Hydrogen , 1971 .

[17]  P. Burke,et al.  Electron-molecule interactions. II. Scattering by closed-shell diatomic molecules , 1970 .

[18]  Shunsuke Hara,et al.  The Scattering of Slow Electrons by Hydrogen Molecules , 1967 .

[19]  A. C. Wahl,et al.  Electronic Structure of Diatomic Molecules. III. A. Hartree—Fock Wavefunctions and Energy Quantities for N2(X1Σg+) and N2+(X2Σg+, A2Πu, B2Σu+) Molecular Ions , 1966 .

[20]  Enrico Clementi,et al.  Tables of Atomic Functions , 1965, IBM J. Res. Dev..

[21]  R. Nesbet.  Electronic Structure of N2, CO, and BF , 1964 .