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Scattering of fast electrons and X‐rays from CO 2 molecules
Author(s) -
Jain Arvind Kumar,
Tripathi A. N.,
Smith Vedene H.,
Thakkar Ajit J.
Publication year - 1987
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.560320724
Subject(s) - atomic physics , inelastic scattering , electron , scattering , physics , wave function , electron scattering , molecule , electron density , rotation (mathematics) , basis set , elastic scattering , field (mathematics) , molecular physics , chemistry , nuclear physics , quantum mechanics , geometry , mathematics , pure mathematics
Self‐consistent field ( SCF ) wave functions for CO 2 are used to calculate cross sections for the elastic and inelastic scattering of fast electrons and x‐rays from CO 2 molecules. The effects of basis set choice and free rotation on these cross sections are investigated. The utility of an approximate scheme to correct SCF inelastic cross sections for the effects of electron correlation is examined. The probability density for the interelectronic distance, or radial intracule density, is obtained as a by‐product.