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Studies of electron-molecule collisions: Applications to e-H2O (1986)

Brescansin, Luiz M. ; Lima, Marco A. P. ; Gibson, Thomas L. ; [et al.]

College Park, Md. : American Institute of Physics (AIP)

The Journal of Chemical Physics 85 (1986), S. 1854-1858

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ISSN: 1089-7690

Source: AIP Digital Archive

Topics: Physics , Chemistry and Pharmacology

Notes: We report elastic differential and momentum transfer cross sections for the elastic scattering of electrons by H2O for collision energies from 2 to 20 eV. These fixed-nuclei static-exchange cross sections were obtained using the Schwinger variational approach. In these studies the exchange potential is directly evaluated and not approximated by local models. The calculated differential cross sections, obtained with a basis set expansion of the scattering wave function, agree well with available experimental data at intermediate and larger angles. As used here, the results cannot adequately describe the divergent cross sections at small angles. An interesting feature of the calculated cross sections, particularly at 15 and 20 eV, is their significant backward peaking. This peaking occurs in the experimentally inaccessible region beyond a scattering angle of 120°. The implication of this feature for the determination of momentum transfer cross sections is described.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1063/1.451187

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Study of the muffin-tin approximation in the multiple-scattering method (1979)

Ferreira, Luiz G. ; Fazzio, Adalberto ; Closs, Huberto ; [et al.]

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 16 (1979), S. 1021-1031

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ISSN: 0020-7608

Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: We consider the effects of a non-muffin-tin charge density in the multiple-scattering method. The study is carried out by means of a parametrized electronic density, which is used in a variational expression for the energy of the molecular system. We show that, at least in two situations, the parametrized density reproduces the true density very well. In a numerical study of the electronic configuration of the CH4 molecule, we show that the non-muffin-tin density may shift the one-electron energies by as much as 1 eV and the total energy by as much as 1 Ry.

Additional Material: 3 Tab.