On the mean kinetic energy of the proton in strong hydrogen bonded systems
- Nuclear Research Center–Negev, Beer-Sheva 84190 (Israel)
- Physics Department, Ben-Gurion University of the Negev, Beer-Sheva 84105 (Israel)
- Department of Materials Science and Engineering, The Pennsylvania State University, University Park, Pennsylvania 16802 (United States)
- Institute for Condensed Matter Physics, 1 Svientsitskii str., L’viv 79011 (Ukraine)
The mean atomic kinetic energies of the proton, Ke(H), and of the deuteron, Ke(D), were calculated in moderate and strongly hydrogen bonded (HB) systems, such as the ferro-electric crystals of the KDP type (XH{sub 2}PO{sub 4}, X = K, Cs, Rb, Tl), the DKDP (XD{sub 2}PO{sub 4}, X = K, Cs, Rb) type, and the X{sub 3}H(SO{sub 4}){sub 2} superprotonic conductors (X = K, Rb). All calculations utilized the simulated partial phonon density of states, deduced from density functional theory based first-principle calculations and from empirical lattice dynamics simulations in which the Coulomb, short range, covalent, and van der Waals interactions were accounted for. The presently calculated Ke(H) values for the two systems were found to be in excellent agreement with published values obtained by deep inelastic neutron scattering measurements carried out using the VESUVIO instrument of the Rutherford Laboratory, UK. The Ke(H) values of the M{sub 3}H(SO{sub 4}){sub 2} compounds, in which the hydrogen bonds are centro-symmetric, are much lower than those of the KDP type crystals, in direct consistency with the oxygen-oxygen distance R{sub OO}, being a measure of the HB strength.
- OSTI ID:
- 22493716
- Journal Information:
- Journal of Chemical Physics, Vol. 144, Issue 5; Other Information: (c) 2016 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
CHEMICAL BONDS
COVALENCE
CRYSTALS
DEEP INELASTIC SCATTERING
DENSITY FUNCTIONAL METHOD
DENSITY OF STATES
DEUTERONS
FERROELECTRIC MATERIALS
HYDRIDES
HYDROGEN
KINETIC ENERGY
NEUTRON DIFFRACTION
OXYGEN
PHONONS
POTASSIUM PHOSPHATES
PROTONS
RUBIDIUM SULFATES
SULFATES
VAN DER WAALS FORCES