Electronic State and Covalency in NaCl-Type Alkali Halide Crystals
スポンサーリンク
概要
- 論文の詳細を見る
The discrete variational (DV) Xα cluster method has been used for investigations of the electronic state and bonding nature of alkali halide crystals. The bonding in these compounds which is considered to be typically ionic, contains covalent character to a certain extent. It is found that the covalency increases when the atomic number of halogen increases and that of alkali decreases. The ionic radius determined from the electronic charge density calculated deviates from Pauling's value, according to the extent of covalency.
- 社団法人日本物理学会の論文
- 1993-11-15
著者
-
Adachi Hirohiko
Department Of Metallurgy Faculty Of Engineering Kyoto University
-
Adachi Hirohiko
Department Of Chemistry Hyogo University Of Teacher Education
関連論文
- Theoretical Investigation of Al K-edge X-ray Absorption Spectra of Al, AlN and Al_2O_3
- Evaluation of Migration Energy of Lithium Ions in Chalcogenides and Halides by First Principles Calculation
- First Principles Study of Core-hole Effect on Fluorine K-edge X-ray Absorption Spectra of MgF_2 and ZnF_2
- Chemical Bondings around Intercalated Li Atoms in LiTiX_2 (X=S, Se, and Te)
- Local Geometry and Energetics of Hydrogen in Orthorhombic SrZrO_3
- Energetics of Hydrogen States in SrZrO_3
- Estimation of the Dissolved Structures and Condensation Reactivities of Mononuclear Molybdenum(VI) Species in Solution Using the UV-vis Absorption Spectra and Molecular Orbital Calculation DV-Xα
- Electronic Structure of Silica Glass under Strong Electric Field
- Sulfur-Bridged Cubane-Type Molybdenum-Cadmium Clusters with Diethyldithiophosphato or Nitrilotriacetato Ligands
- Charge-Density Distribution around Fe-Fe Dimer in Copper
- Theoretical Solution Energy of Alkaline Earth Ions in Lanthanum Chromites
- Electronic Structure and Chemical Bondings of MgCr_O_4
- First-principles Calculation of L_3 X-ray Absorption Near Edge Structures (XANES) and Electron Energy Loss Near Edge Structures (ELNES) of GaN and InN Polymorphs
- Electronic Structures and Chemical Bonding of TiX_2 (X=S, Se, and Te)
- Electronic Structure and Chemical Bonding of TiS_2 by Cluster Calculation
- Electronic Mechanism of Ag-Cluster Formation in AgBr and AgI
- Electronic States and Chemical Bondings of an Interstitial Cation in Ionic Compounds AgCl and NaCl
- Electronic States of F-Centers in Alkali Halide Crystals
- Relativistic Change in Bond overlap population for the Study of Relativistic Effects on Bond Length of Diatomic Molecules
- Note on the Contribution of Relativity to Cu_2 Bonding
- Syntheses and Characterization of Cubane-Type Clusters with Molybdenum-Iron-Sulfur (Mo_3FeS_4) or Molybdenum-Nickel-Sulfur (Mo_3NiS_4) Cores. X-Ray Structures of [Mo_3FeS_4(H_2O)_](CH_3C_6H_4SO_3)_4・7H_2O and [Mo_3FeS_4(H_2O)(NH_3)_9]Cl_4, and Discret
- Theoretical Study of Si K_β X-ray Fluorescence Spectrum of SiO_2-Na_2O Binary Slag by DV-Xα Molecular Orbital Calculation
- Electronic States of Oxygen Ions of Molten Slags Used for Iron and Steel Making
- Discrete Variational Xα Cluster Calculations. : IV. Application to X-Ray Emission Study
- Inelastic Mean Free Path of Photoelectrons in Ag Determined by Total Reflection X-Ray Photoelectron Spectroscopy
- Vibrational Contribution on Nucleation Free Energy of Cu Precipitates in Fe-Cu System
- Discrete-Variational Hartree-Fock-Slater Calculations of B_N_ with Comparison to C_
- Growth Mechanism of BaTiO_3 Thin Film by Theoretical Calculation of Electronic Structure
- Chemical Bondings around Intercalated Cr and Fe Atoms in TiS_2
- First Principles Study on Factors Determining Battery Voltages of LiMO_2 (M = Ti-Ni)
- Changes in Chemical Bondings by Li Deintercalation in LiMO_2 (M = Cr, V, Co and Ni)
- Theoretical Calculation for Multiplet Structure of Chromium Ion Pair in Ruby
- Calculation of Multiplet Structure of Ruby Using Explicit Effective Hamiltonian
- Analysis of Covalent Effects on the Multiplet Structure of Ruby Based on First-Principles Cluster Calculations
- First-Principles Calculations of Co Impurities and Native Defects in ZnO
- Theoretical Formation Energy of Oxygen-Vacancies in Oxides
- Effect of Oxidation on Chemical Bonding around 3d Transition-Metal Impurities in ZnO
- Gaussian Quadrature Xα Method for Self-Consistent Hartree-Fock-Slater Equation.I.Application to the Total Energy Calculation of Diatomic Molecule
- Bonding Character of β-LiAl Crystal Containing Li Vacancy
- Discrete Variational X_α Cluster Calculations. III. Application to Transition Metal Complexes
- Cluster Model Investigation of Chemisorptions for Chalcogens on Nickel
- Discrete Variational X_a Cluster Calculations.II.Application to the Surface Electronic Structure of MgO
- The Electronic Structure of One-Dimensional (1-D), 2-D, and 3-D Silicon Clusters
- Cluster Calculations of the Electronic Structure of Interstitial Hydrogen in Titanium, Nickel and Palladium
- Hartree-Fock-Slater Model Cluster Calculations. : II. Hydrogen Chemisorption on Transition Metal Surfaces
- Hartree-Fock-Slater Model Cluster Calculations. : I. Transition Metal Surface Clusters
- Hartree-Fock-Slater Model Calculations for Pd Clusters
- Molecular Cluster Calculation for Hydrogen Chemisorption on Ni(100) Surface
- Free-Energy Calculation of Precipitate Nucleation in an Fe-Cu-Ni Alloy
- Simulations on Multilayer Relaxations of Aluminum Surfaces
- First Principles Calculation of Fe L_-edge X-ray Absorption Near Edge Structures of Iron Oxides
- First-principles Calculation of Transition-metal L_-edge Electron-energy-loss Near-edge structures Based on Direct Diagonalization of the Many-electron Hamiltonian
- Cluster Model for Electronic Structure and Bonding Mechanism of Interstitial Hydrogen in Iron Series Transition Metals
- Cluster Theory of Atomic and Molecular Chemisorptions on Ni and Cu
- Discrete Variational X_a Cluster Calculations of Electronic Structure for Uranium Compounds
- Discrete Variational X_α Cluster Calculations.I. Application to Metal Clusters
- Molecular Cluster Approach to Electronic State and Chemical Bonding in Metallic Materials
- Electronic State and Covalency in NaCl-Type Alkali Halide Crystals
- The electronic structures of linear dicyano complexes.
- Surface Sensitive X-ray Absorption Fine Structure Measurement Using Sample Current Induced by Totally Reflected X-rays.
- Electronic States of Zn in GaAs and a Consideration on Its Anomalous Diffusion Phenomena