ADVANCES IN QUANTUM CHEMISTRY
Volume 29
ELECTRONIC STRUCTURE OF CLUSTERS
-Application and Development of the DV-Xa Method-
ACADEMIC PRESS
Contents
Twenty to Thirty Years of DV-Xa Calculations: A survey of Accuracy and
Applications 1
Arne Rosen
Electronic State Calculation of Transition Metal Cluster 49
Hirohiko Adachi
The Nature of the Chemical Bond in Hydrogen Storage Compounds 83
H. Yukawa and M. Morinaga
Use of the DV-Xa Method in the Field of Superheavy Atoms 109
B. Fricke, W.-D. Sepp, T. Bastug, S. Varga, K. Schulze and J.
Anton
Electronic Structures of Metal Carbides TiC and UC: Similarity
and
Dissimilarity 123
R. Sekine, H. Nakamatsu, T. Mukoyama, J. Onoe, M. Hirata, M. Kurihara
and
H. Adachi
Numerical Psuedopotentials within DV-Xa Framework 137
Gennady L. Gutsev
Density Functional Theory for Excited States 159
Agnes Nagy
Theoretical Calculation of Molecular Photoelectron Spectrum by
the
First-Principles 179
DV-Xa Molecular Orbital Method
H. Adachi
The Electronic Structure of Silicon Clusters 193
H. Kimura, S. Imanaga, Y. Hayafuji and H. Adachi
Studies of the Valence Band of Tetrahedral Oxyanions 207
I. Cserny
Application of the Embedded Cluster Method to the Electronic State
of
Silicate Glasses 233
Y. Kowada and D. E. Ellis
Bond Strength and Thermal Stability of Transition Metal Nitrides 253
M. Takahashi, G.C. Lai, K. Ohta and F. Kanamaru
Electronic States of Impurities and Their Effect on Material Properties 269
Kimichika Fukushima and Hiroshi Endo
Electronic States of Oxygen Ions of Molten Slags Used for Iron
and Steel
Making 285
M. Morishita, K. Koyama, A. Hatamoto, M. Morinaga and H. Adachi
X-Ray Emission in Molecules 297
T. Mukoyama, K. Taniguchi and H. Adachi
DV-Xa Calculation of X-Ray Emission Spectra 329
Jun Kawai
X-Ray Absorbtion Near Edge Structure Study and DV-Xa Calculations on Some Square-Planar
Copper(II) Complexes with Macrocyclic Ligands 357
S. Yamashita, M. Fujiwara, Y. Kato, T. Yamaguchi, H. Wakita and
H. Adachi
Scattered-Wave Description of Inner-Shell Processes in Small Molecules
and
Clusters 373
Eberhard Hartmann and Christa Lauterbach
Resonant Orbital Rearrangement During F 1s Ionization or Decay
Process 389
M. Uda, T. Yamamoto and T. Takenaga
Charge Transfer in Al-Ni Alloys: A Spin-Selective Study 421
Zs. Kovacs, L. Kover and H. Adachi
Core-Electron Binding Energy Shifts in Aluminum 433
G. Paragi, I. K. Gyemant and Zs. Varga
Analysis of Core-Hole Effect in Cation L2,3-Edge of MgO, a-Al2O3 and SiO2
Based on DV-Xa Cluster Calculations 357
K. Ogasawara, I. Tanaka and H. Adachi
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