第1回DV−Xα国際会議のプロシーディング



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

送料込価格: 10,000円 (書籍価格: 9,440円)
*上記価格はDV-Xa研究協会会員価格です.
本書のお申込み・お問い合わせは,当研究会事務局までお願いいたします.
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