Cubic-grid Gaussian basis sets for electron scattering calculations. III. Effect of basis-set translation and size on the calculated cross section

Journal Article · Wed Feb 15 00:00:00 EST 1995 · International Journal of Quantum Chemistry

DOI:https://doi.org/10.1002/qua.560530410· OSTI ID:482379

Carsky, P; Hrouda, V ^[1]; Michl, J; Antic, D ^[2]

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1. J. Heyrovsky Institute of Physical Chemistry, Prague (Czech Republic)
2. Univ. of Colorado, Boulder, CO (United States)

Previously developed cubic-grid basis sets of various sizes were used for the calculation of cross sections for elastic and inelastic electron scattering by the He and Ne atoms and the H{sub 2}O molecule by the T-matrix expansion method. The aim was to test the invariance of calculated cross sections with respect to the translation of the target molecule and to examine the effect of basis-set size on the results. We also present a simple procedure for accounting for long-range interactions from the part of space that lies outside the volume that contains the cubic-grid basis set. 7 refs., 11 figs., 2 tabs.

• Sponsoring Organization: USDOE
• OSTI ID: 482379
• Journal Information: International Journal of Quantum Chemistry, Vol. 53, Issue 4; Other Information: PBD: 15 Feb 1995
• Country of Publication: United States
• Language: English

Related Subjects

66 PHYSICS
40 CHEMISTRY
ELECTRON-MOLECULE COLLISIONS
SCATTERING
MATRIX ELEMENTS
CALCULATION METHODS
CROSS SECTIONS
ELECTRON-ATOM COLLISIONS
HELIUM
NEON
WATER
WAVE FUNCTIONS
GREEN FUNCTION
ENERGY-LOSS SPECTROSCOPY
LIPPMANN-SCHWINGER EQUATION