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Science 20 February 1970:
Vol. 167. no. 3921, pp. 1126 - 1128
DOI: 10.1126/science.167.3921.1126
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Articles

Electron Population Parameters from Least-Squares Refinement of X-ray Diffraction Data

P. Coppens 1, L. Csonka 1, and T. V. Willoughby 1

1 Chemistry Department, State University of New York, Buffalo 14214

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 agr-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 ppgr to the psgr orbitals in both molecules.

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Science. ISSN 0036-8075 (print), 1095-9203 (online)