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:
The total (elastic plus inelastic) intensities of 51 keV electrons scattered by H2CO and H2CCO have been measured over a range of K = (4π/λ) sin(θ/2) = 1-9.5 Å-1 and compared with the theoretical intensities calculated with SCF and CI wave functions. Significant discrepancies are found between the experimental intensities and the theoretical ones based on the SCF wave functions. Most of the chemical binding and electron correlation effects observed in the total scattered intensities are reproduced by the theoretical intensities based on the CI wave functions calculated with the basis set including polarization functions on all atoms. © 1992 John Wiley & Sons, Inc.
Additional Material:
6 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560430508
