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.