title: Computational studies of crystalline H3PO4.
abstract: A polarized split-valence wavefunction was computed for the H3PO4 molecule at its neutron crystallographic valence geometry, and the wavefunction was used to map the molecular electron-density distribution and to simulate X-ray crystal structure factors for both static, at-rest and dynamic thermally averaged structures. The thermal vibrational averaging was approximated using anisotropic mean-square atomic displacements from approximately 300 K neutron diffraction data. The simulated X-ray data were used to test pseudoatom multipole modeling of the valence electron-density distribution, in particular, radial modeling of the M valence shell of the P atom, and deconvolution of the nonspherical density features from anisotropic vibrational smearing.
authors.affiliation: Medical Foundation of Buffalo, NY 14203, USA.
authors.forename: G R
authors.initials: GR
authors.lastname: Moss
authors.forename: M
authors.initials: M
authors.lastname: Souhassou
authors.forename: R H
authors.initials: RH
authors.lastname: Blessing
authors.forename: E
authors.initials: E
authors.lastname: Espinosa
authors.forename: C
authors.initials: C
authors.lastname: Lecomte
mesh_terms: D018360:Crystallography, X-Ray; D008956:Models, Chemical; D015394:Molecular Structure; D010756:Phosphoric Acids / Q000737:chemistry*
chemical_list: D010756:Phosphoric Acids; C030242:phosphoric acid