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:
Self-consistent-field (SCF) wave functions are used to calculate cross sections for the elastic and inelastic scattering of fast electrons and x-rays from CH4 and C2H2 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 and discussed.
Additional Material:
9 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560350621
