Electron Population Parameters from Least-Squares Refinement of X-ray Diffraction Data
- 20 February 1970
- journal article
- Published by American Association for the Advancement of Science (AAAS) in Science
- Vol. 167 (3921) , 1126-1128
- https://doi.org/10.1126/science.167.3921.1126
Abstract
A least-squares refinement of x-ray diffraction data has been developed in which the parameters are the populations of atomic orbital products describing the molecular electron density distribution. The procedure is applied to α-oxalic acid dihydrate and cyanuric acid. Complementary structural information obtained by neutron diffraction has been used. In the absence of complementary information, the method allows simultaneous determination of structural and charge-density parameters. There is an indication of a migration of charge from the p π to the p σ orbitals in both molecules.Keywords
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