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Compton Profiles of Hydrated Na+ and F- Ions
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Jan-Ole Joswig
Veröffentlicht/Copyright:
25. September 2009
Abstract
The effect of ion hydration on the Compton profiles of Na+ and F- ions each coordinated by six water molecules has been studied using density-functional theory. The two ionic systems have model character, since bond lengths, coordination numbers and orientation of the water molecules have been fixed to available experimental data. The coordinating water molecules are successively brought from a ‘far’ distance of 8.0 Å to a ‘near’ interacting (hydrating) distance below 3.0 Å. We find a strong influence of the number of hydrating water molecules on the calculated isotropic Compton profiles.
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Published Online: 2009-09-25
Published in Print: 2006-07-01
© by Oldenbourg Wissenschaftsverlag, München
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Artikel in diesem Heft
- Preface: Wolf Weyrich – a biography
- Comparison of the Proton Transfer Path in Hydrogen Bonds from Theoretical Potential Energy Surfaces and the Concept of Conservation of Bond Order
- Theoretical Study of Structure and Energetics of Gold Clusters with the EAM Method
- Crystal Spectrometers for Compton Scattering Studies
- Compton Profiles of Hydrated Na+ and F- Ions
- Wigner Functions and Bond Orders
- Structural and Magnetic Properties of [Mn3(C2H3O2)6(H2O)4]· 2(C2H5NO2)· 2(H2O)
- Ab Initio Study of the Vibrational Spectrum and Related Properties of Crystalline Compounds; the Case of CaCO3 Calcite
- On the Prospective Use of the One-Electron Density Matrix as a Test of the Quality of Post-Hartree–Fock Schemes for Crystals
- Generalized Hybrid Orbitals in the FA-ADMA Method
- Density-Matrix Study of the Hydrogen-Antihydrogen Molecule
- The Role of the Lone Pairs in Hydrogen Bonding
- Nuclear Inelastic Scattering on Ferrocene-Based Rotator Phases: Theory vs. Experiment
Artikel in diesem Heft
- Preface: Wolf Weyrich – a biography
- Comparison of the Proton Transfer Path in Hydrogen Bonds from Theoretical Potential Energy Surfaces and the Concept of Conservation of Bond Order
- Theoretical Study of Structure and Energetics of Gold Clusters with the EAM Method
- Crystal Spectrometers for Compton Scattering Studies
- Compton Profiles of Hydrated Na+ and F- Ions
- Wigner Functions and Bond Orders
- Structural and Magnetic Properties of [Mn3(C2H3O2)6(H2O)4]· 2(C2H5NO2)· 2(H2O)
- Ab Initio Study of the Vibrational Spectrum and Related Properties of Crystalline Compounds; the Case of CaCO3 Calcite
- On the Prospective Use of the One-Electron Density Matrix as a Test of the Quality of Post-Hartree–Fock Schemes for Crystals
- Generalized Hybrid Orbitals in the FA-ADMA Method
- Density-Matrix Study of the Hydrogen-Antihydrogen Molecule
- The Role of the Lone Pairs in Hydrogen Bonding
- Nuclear Inelastic Scattering on Ferrocene-Based Rotator Phases: Theory vs. Experiment
