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Charge deformation maps, molecular moments, and high‐energy electron scattering
Author(s) -
Fink M.,
Zhang Y.,
Bonham R. A.
Publication year - 1986
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.560300754
Subject(s) - wave function , deformation (meteorology) , electron , charge (physics) , atomic physics , effective nuclear charge , function (biology) , elastic scattering , basis (linear algebra) , charge density , physics , scattering , chemistry , quantum mechanics , geometry , mathematics , evolutionary biology , meteorology , biology
We review the progress which was made during the last 6 years in the attempts to use electron diffraction data to gain insights into the electronic charge densities of isolated molecules and their moments. In regard to theory, we investigated the sensitivity of the elastic differential high‐energy cross sections to the basis sets in the wave function calculations. Extensive calculations on H 2 O showed that there is no significant change by the molecular vibrations on the static charge density deformation maps. Finally new relations could be derived which allow the determination of nuclear and electronic moments from the differential cross sections at small angles. In regard to experimental data, new sets of purely elastic cross sections are available for He, Ne, CO 2 , N 2 , and CH 4 , which are compared with Hartree‐Fock and limited configuration interaction wave function results. The differences are discussed. New experimental values for some moments for N 2 and CH 4 are reported.