Electronic Structure of Clusters

Direct Variational X-I Method

Edited by

  • Jun Kawai, Department of Materials Science and Engineering, Kyoto University, Kyoto, Japan
  • Laszlo Kover, The Hungarian Academy of Sciences
  • Hirohiko Adachi

Series Editor:

  • Michael Zerner, Quantum Theory Project, University of Florida, Gainesville, U.S.A.
  • John Sabin, Quantum Theory Project, University of Florida, Gainesville, FL, USA
  • Erkki Brandas, Uppsala University, Sweden


  • Per-Olov Lowden, Quantum Chemistry Group, Uppsala University, Sweden, and Quantum Theory Project, University of Florida, Gainesville, U.S.A.

Advances in Quantum Chemistry publishes surveys of current developments in the rapidly developing field of quantum chemistry--a field that falls between the historically established areas of mathematics, physics, chemistry, and biology. With invited reviews written by leading international researchers, each presenting new results, this quality serial provides a single vehicle for following progress in this interdisciplinary area.
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Researchers in quantum chemistry, mathematics, biology, and physics. Universities and industrial research and development groups working on biological molecules and new materials (e.g. semiconductor chips, polymers, and alloys). Companies such as Intel, IBM, Bell Labs, and Genentech.


Book information

  • Published: February 1998
  • ISBN: 978-0-12-034829-9


"Quantum chemistry has emerged as a subject in its own right. The appearance of a review publication which surveys recent achievements in the field is therefore very appropriate and, when it has the quality of this volume, is mostwelcome."

"The juxtaposition of the oldest of quantum chemical studies, atomic structure, and one of the newest, quantum biology, highlights the importance of quantum theory in modern chemistry. Thus, having first opened the book in search of a particular article,the reader is stimulated to delve into fields of which he has but a superficial knowledge. In this way the book can be instrumental in broadening the interests and background of those who turn to it."

Table of Contents

L. Kover, Foreword. A. Rosen, Twenty to Thirty Years of DV-X( Calculations: A Survey of Accuracy and Applications. H. Adachi, Electronic State Calculation of Transition Metal Cluster. H. Yukawa and M. Morinaga, The Nature of the Chemical Bond in Hydrogen Storage Compounds. B. Fricke, W.-D. Sepp, T. Bastug, S. Varga, K. Schulze, and J. Anton, Use of the DV-X( Method in the Field of Superheavy Atoms. R. Sekine, H. Nakamatsu, T. Mukoyama, J. Onoe,M. Hirata, M. Kurihara, and H. Adachi, Electronic Structures of Metal Carbides TiC and UC: Similarity and Dissimilarity. G.L. Gustav, Numerical Psuedopotentials within DV-X( Framework. A. Nagy, Density Functional Theory for Excited States.H. Adachi, Theoretical Calculation of Molecular Photoelectron Spectrum by the First-Principles DV-X( Molecular Orbital Method. H. Kimura, S. Imanaga, Y. Hayafunji, and H. Adachi, The Electronic Structure of Silicon Clusters. I. Cserny, Studies of the Valence Band of Tetrahedral Oxyanions. Y. Kowada and D.E. Ellis, Application of the Embedded Cluster Method to the Electronic State of Silicate Glasses. M. Takahashi, G.-C. Lai, K. Ohta, and F. Kanamaru, Bond Strength and ThermalStability of Transition Metal Nitrides. K. Fukushima and H. Endo, Electronic States of Impurities and Their Effect on Material Properties. M. Morishita, K. Koyama, A. Hatamoto, M. Morinaga, and H. Adachi, Electronic States of Oxygen Ions of Molten Slags Used for Iron and Steel Making. T. Mukoyama, K. Taniguchi, and H. Adachi, X-Ray Emission in Molecules. J. Kawai, DV-X( Calculation of X-Ray Emission Spectra. S. Yamashita, M. Fujiwara, Y. Kato, T. Yamaguchi, H. Wakita, and H. Adachi, X-Ray Absorption Near Edge Structure Study and DV-X( Calculations on Some Square-Planar Copper(II) Complexes with Macrocyclic Ligands. E. Hartman and C. Lauterbach, Scattered-Wave Description of Inner-Shell Processes in Small Molecules andClusters. M. Uda, T. Yamamoto, and T. Takenaga, Resonant Orbital Rearrangement During F 1s Ionization or Decay Process. Z. Kovacs, L. Kover, and H. Adachi, Charge Transfer in Al-Ni Alloys: A Spin-Selective Study. G. Paragi, I.K. Gyemant, and Z. Varga, Core-Electron Binding Energy Shifts in Aluminium. K. Ogasawara, I. Tanaka, and H. Adachi, Analysis or Core-Hole Effect in Cation L2,3-Edge of MgO, (-Al2 O3 and SiO2 Based on DV-X( Cluster Calculations. M. Uda, Concluding Remarks. Subject Index.