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Cubic‐grid Gaussian basis sets for electron scattering calculations. III. Effect of basis‐set translation and size on the calculated cross section
Author(s) -
Čársky Petr,
Hrouda Vojtěch,
Michl Josef,
Antic Dean
Publication year - 1995
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560530410
Subject(s) - basis (linear algebra) , basis set , translation (biology) , cross section (physics) , gaussian , chemistry , basis function , scattering , grid , matrix (chemical analysis) , electron scattering , simple (philosophy) , electron , nuclear cross section , set (abstract data type) , molecule , atomic physics , physics , elastic scattering , computational chemistry , quantum mechanics , mathematics , geometry , biochemistry , philosophy , epistemology , chromatography , messenger rna , computer science , gene , programming language
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 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. © 1995 John Wiley & Sons, Inc.