Electronic Structure of Clusters (eBook)

Front Cover 1
Advances in Quantum Chemistry, Volume 29 4
Copyright Page 5
Contents 8
Contributors 12
Foreword 16
Chapter 1. Twenty to Thirty Years of DV-Xa Calculations: A Survey of Accuracy and Applications 18
Chapter 2. Electronic State Calculation of Transition Metal Cluster 66
Chapter 3. The Nature of the Chemical Bond in Hydrogen Storage Compounds 100
Chapter 4. Use of The DV Xa-Method in The Field of Superheavy Atoms 126
Chapter 5. Electronic Structures of Metal Carbides Tic and UC: Similarity and Dissimilarity 140
Chapter 6. Numerical Pseudopotentials within DV-Xa Framework 154
Chapter 7. Density Functional Theory for Excited States 176
Chapter 8. Theoretical Calculation of Molecular Photoelectron Spectrum by the First-Principles DV-Xa Molecular Orbital Method 196
Chapter 9. The Electronic Structure of Silicon Clusters 210
Chapter 10. Studies of the Valence Band of Tetrahedral Oxyanions 224
Chapter 11. Application of the Embedded Cluster Method to the Electronic State of Silicate Glasses 250
Chapter 12. Bond Strength and Thermal Stability of Transition Metal Nitrides 270
Chapter 13. Electronic States of Impurities and Their Effect on Material Properties 286
Chapter 14. Electronic States of Oxygen Ions of Molten Slags Used for Iron and Steel Making 302
Chapter 15. X-Ray Emission in Molecules 314
Chapter 16. DV-Xa Calculation of X-Ray Emission Spectra 346
Chapter 17. X-Ray Absorption Near Edge Structure Study and DV-Xa Calculations on Some Square-planar Copper(II) Complexes with Macrocyclic Ligands 374
Chapter 18. Scattered-Wave Description of Inner-Shell Processes in Small Molecules and Clusters 390
Chapter 19. Resonant Orbital Rearrangement During F 1s Ionization or Decay Process 406
Chapter 20. Charge Transfer in Al-Ni alloys: A Spin-Selective Studuy 438
Chapter 21. Core-Electron Binding Energy Shifts in Aluminium 450
Chapter 22. Analysis of Core-Hole Effect in Cation L2,3-Edge of MgO, a-Al2O3 and SiO2 Based on DV-Xa Cluster Calculations 458
Concluding Remarks 484
Index 488