Electronic Structure of Clusters

Direct Variational X-I Method

1st Edition, Volume 29 - February 6, 1998

Editors: Michael C. Zerner, Per-Olov Lowdin, Jun Kawai, John R. Sabin, Laszlo Kover, Hirohiko Adachi, Erkki J. Brändas

Hardback ISBN:

9 7 8 - 0 - 1 2 - 0 3 4 8 2 9 - 9

eBook ISBN:

9 7 8 - 0 - 0 8 - 0 5 8 2 5 4 - 2

Advances in Quantum Chemistry publishes surveys of current developments in the rapidly developing field of quantum chemistry--a field that falls between the historically… Read more

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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.

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 L<->2,3-Edge of MgO, (-Al<->2 O<->3 and SiO<->2 Based on DV-X( Cluster Calculations. M. Uda, Concluding Remarks. Subject Index.

Michael C. Zerner

Affiliations and expertise

Quantum Theory Project, University of Florida, Gainesville, U.S.A.

Per-Olov Lowdin

Affiliations and expertise

Quantum Chemistry Group, Uppsala University, Sweden, and Quantum Theory Project, University of Florida, Gainesville, U.S.A.

Jun Kawai

Affiliations and expertise

Department of Materials Science and Engineering, Kyoto University, Kyoto, Japan

John R. Sabin

John R. Sabin is Professor of Physics and Chemistry Emeritus at the University of Florida, and Adjungeret Professor at the University of Southern Denmark. He received the AB degree from Williams College in 1962 and the PhD from the University of New Hampshire in 1966. Thereafter he was a postdoctoral student at Uppsala University and at Northwestern University. He was Assistant Professor at the University of Missouri for three years (1968-1971) and then came to the University of Florida where he has been since.

Sabin’s research interest is in the theoretical description of the interaction of fast charged baryon projectiles with atomic and molecular targets, both as neutrals and ions. In this work, he uses molecular quantum mechanics to describe such interactions. In particular, he is interested in the mechanism of absorption of the projectile’s mechanical energy by the target, where it is mostly converted to electronic energy, which is measured by the target’s mean excitation energy. He has written some 250 articles in this and related fields.

Sabin is editor of Advances in Quantum Chemistry and has been editor of the International Journal of Quantum Chemistry. He has edited some 90 volumes and proceedings.

Affiliations and expertise

Professor of Physics and Chemistry Emeritus, University of Florida, and Adjungeret Professor, University of Southern Denmark

Laszlo Kover

Affiliations and expertise

The Hungarian Academy of Sciences

Erkki J. Brändas

Erkki Brändas was born in Tampere, Finland in July1940 and was, as a Finnish war child, transported to Sweden in February 1942, finally adopted by his Swedish parents and given Swedish citizenship in 1947. He received his FL (PhD) in 1969 and Doctor of Philosophy (habilitation) in 1972, both at Uppsala University. Except for guest professorships in USA, Germany, Israel, he spent his professional career in Uppsala employed as Assistant- Associate- and Full Professor from 1975 until retirement in 2007. In addition to serving as chairman of the department of Quantum Chemistry, he was appointed Executive Director of the Uppsala Graduate School Advanced Instrumentation and Measurement supervising the doctoral education of 35 PhD’s from 1997-2007. He has served on various international scientific and editorial boards, e.g. Wiley, Elsevier and Springer including the service as Editor-in-Chief for the International Journal of Quantum Chemistry, Series Editor of the Advances in Quantum Chemistry. He is the current President of the International Society for Theoretical Chemical Physics, since 15 years, chairing a variety of international congresses and other numerous meetings, schools and workshops. He has published over 260 articles and edited more than 50 books on fundamental theoretical chemical physics from research on atoms, molecules and solid-state physics to complex enough systems in biology – from the microscopic realm to the cosmological rank.

Affiliations and expertise

Department of Quantum Chemistry, Angstrom Laboratory, Uppsala University, Uppsala, Sweden