Atoms in crystals--from experimental charge densities.
An implementation is described of R. F. W. Bader's [Atoms in Molecules: a Quantum Theory (1990). Oxford: Clarendon Press] virial fragmentation of the electron density as applied to experimentally determined electron densities. It is analogous to the PROMEGA method [Keith (1993), PhD thesis, McMaster University, Ontario, Canada]. Integrated atomic properties have been determined using the models from two recent accurate charge-density studies: methylammonium hydrogen succinate monohydrate and methylammonium hydrogen maleate.
Flensburg
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Centre for Crystallographic Studies, Department of Chemistry, University of Copenhagen, Denmark. claus@ccs.ki.ku.dk
Madsen
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