title: Contributions to the application of the transferability principle and the multipolar modeling of H atoms: electron-density study of L-histidinium dihydrogen orthophosphate orthophosphoric acid. I.
abstract: The electron density of L-histidinium dihydrogen orthophosphate orthophosphoric acid has been determined from X-ray and neutron diffraction data at low temperature (120 K). Topological analysis of the electron density has been used to analyse the effect of the multipolar refinement strategy on the electron-density model in the hydrogen-bonding regions. The electron density at low temperature has also been used to acquire high-quality experimental thermal parameters at room temperature using the transferability principle. Molecular vibrations, TLS and normal mode analysis are discussed and studied at both temperatures.
authors.affiliation: Institut de Ciència de Materials de Barcelona (CSIC), Campus UAB, 08193 Bellaterra, Spain.
authors.forename: Ignasi
authors.initials: I
authors.lastname: Mata
authors.forename: Enrique
authors.initials: E
authors.lastname: Espinosa
authors.forename: Elies
authors.initials: E
authors.lastname: Molins
authors.forename: Sabino
authors.initials: S
authors.lastname: Veintemillas
authors.forename: Waldemar
authors.initials: W
authors.lastname: Maniukiewicz
authors.forename: Claude
authors.initials: C
authors.lastname: Lecomte
authors.forename: Alain
authors.initials: A
authors.lastname: Cousson
authors.forename: Werner
authors.initials: W
authors.lastname: Paulus