Albert T. H. Lenstra

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A model of the solid state of formamide is constructed by optimizing a central molecule in an elect rostat ic field of the proper symmetry. Attent ion is paid to the way the electrostat ic charges are obtained. Point charges obtained from a Mulliken population analysis yield a final set of atomic charges in the central molecule that agree reasonably well(More)
The crystal structure of E-1,2-bis(3-methoxy-2-thienyl)ethene (C12H12O2S2) has been determined at five different temperatures, i.e. room temperature (293), 223, 173, 123 and 93 K. The solid-state work is complemented by the results of theoretical calculations of energies, geometries, difference electron densities and atomic charges of the free molecule.(More)
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