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1994 Fiscal Year Final Research Report Summary

Theoretical Studies of Electronic Structure of Metal Clusters

Research Project

Project/Area Number 05453024
Research Category

Grant-in-Aid for General Scientific Research (B)

Allocation TypeSingle-year Grants
Research Field Physical chemistry
Research InstitutionOKAZAKI NATIONAL RESEARCH INSTITUTES (1994)
Keio University (1993)

Principal Investigator

IWATA Suehiro  INSTITUTE FOR MOILECUAL SCIENCE OKAZAKI NATIONAL RESEARCH INSTITUTES PROFESSOR, 分子科学研究所, 教授 (20087505)

Co-Investigator(Kenkyū-buntansha) IKEGAMI Tsutomu  INSTITUTE FOR MOILECUALR SCIENCE OKAZAKI NATIONAL RESEARCH INSTITUTES RESEARCH ;, 分子科学研究所, 助手 (80245612)
Project Period (FY) 1993 – 1994
Keywordsmetal cluster / many-electron theory / photoelectron spectroscopy / water cluster / reacton in clusters
Research Abstract

1) Electronic structure in metal clusters is very different from those of bulk metal and of ordinal molecules. We try to develop the many-electron theory for small metal clusters from molecular orbital stand point.
2) To analyze the experimental findings by Kaya's group in Keio University, the geometric and electronic structures of the binary clusters such as AlnSm, AlnNa, SinNa, SinCm, and their cations and anions are studied with ab intio MO methods. The size dependence of photoelectron spectra are successfully analyzed.
3) The complexes and their reactions of groups 2 and 3 atoms (ions) with water clusters are studied with ab initio MO methods. The equilibrium constants of the reactions are evaluated and are compared with the experimental mass distribution in the time of flight (TOF) spectra reported by Fuke's group in Institute for Molecular Science. A peculiar intra-cluster reactions are found in the reaction of B+ with water clusters.
4) The hydrogen boding complexes of phenol and water clusters are studied with ab initio MO methods. By comparing the theoretical infra-red (IR) absorption spectra with the experimental IR-ion dip spectra, the structures of the complexes are determined for the complexes with less than five waters. The spectra are systematical compared with those of pure water clusters, and the characteristics of the vibrational motion of in water clusters are elucidated.

  • Research Products

    (20 results)

All Other

All Publications (20 results)

  • [Publications] H.Watanabe: "Molecular orbital studies of the structures and reactions of singly charged magnesium ion with water clusters,Mg^+(H_2O)_n" J.Am.Chem.Soc.755-763 (1995)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] M.Sanekata: "Reactions of Singly Charged Alkaline-Earth Metal Ions with Water Clusters Characteristic Size Distribution of Product Ions" J.Am.Chem.Soc.747-754 (1995)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] A.Nakajima: "Photoelectron spectroscopy of Al_nS-clusters(n=1-9)" J.Chem.Phys.102. 660-665 (1995)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] Chang-Guo Zhan: "Ab Inition Studies on the Structures and Vertical Electron Detachment Energies of Copper-Water Negative lon Clusters Cu^-(H_2O)_n and CuOH^-(H_2O)_<n-1>" Chem.Phys.Lett.232. 72-784 (1995)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] T.Kobayashi: "Theoretical studies of ammonia-halogen and methylamine-halogen complexes : Geometries,harmonic vibrational frequencies and their infra-red intensities,and excited states of ammonia-chlorine monofluoride complex" Bull.Chem.Soc.Jpn.67. 3172-3178 (1994)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] A.Nakajima: "Photoelectron Spectroscopy of ALS^- diatomic anion" Chem.Lett.1525-1528 (1994)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] S.Nanbu: "Potential Surfaces of Some Low-Lying States of Fluoroformyl Radical FCO" Chem.Phys.184. 97-106 (1994)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] F.Misaizu: "Photodissociation study on Mg^+(H_2O)_n(n=1-5) : Electronic structure and photoinduced intracluster reaction" J.Chem.Phys.100. 1161-1170 (1994)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] R.Kishi: "Theoretical Study of Silicon-Sodium Binary Clusters : Geometrical and Electronic Structures of Si_nNa(n=1,7)" Chem.Phys.Lett.224. 200-206 (1194)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] T.Ikegami: "Theoretical Studies on the Non-Adiabatic Photodissociation Process of Argon Cluster Ar_7^+" Int.J.Quantum Chem.Symp.28. 529-539 (1994)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] H.Watanabe: "Molecular orbital studies of the structures and reactions of singly charged magnesium ion with water clusters, Mg^+ (H_2O) _n" J.Am.Chem.Soc.755-763 (1995)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] M.Sanekata: "Reactions of Singly Charged Alkaline-Earth Metal Ions with Water Clusters Characteristic Size Distribution of Product Ions" J.Am.Chem.Soc.747-754 (1995)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] A.Nakajima: "Photoelectron spectroscopy of Al_nS-clusters (n=1-9)" J.Chem.Phys.102. 660-665 (1995)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] Chang-Guo Zhan: "Ab Initio Studies on the Structures and Vertical Electron Detachment Energies of Copper-Water Negative Ion Clusters Cu ^- (H_2O) _n and CuOH^- (H_2O) _<n-1>" Chem.Phys.Lett.232. 72-784 (1995)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] T.Kobayashi: "Theoretical studies of ammonia-halogen and methylamine-halogen complexes : Geometries, harmonic vibrational frequencies and their infra-red intensities, and excited states of ammonia-chlorine monofluoride complex" Bull.Chem.Soc.Jpn.67. 3172-3178 (1994)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] A.Nakajima: "Photoelectron Spectroscopy of ALS^- diatomic anion" Chem.Lett.1525-1528 (1994)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] S.Nanbu: "Potential Surfaces of Some Low-Lying States of Fluoroformyl Radical FCO" Chem.Phys.184. 97-106 (1994)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] F.Misaizu: "Photodissociation study on Mg^+ (H_2O) _n (n=1-5) : Electronic structure and photoinduced intracluster reaction" J.Chem.Phys.100. 1161-1170 (1994)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] R.Kishi: "Theoretical Study of Silicon-Sodium Binary Clusters : Geometrical and Electronic Structures of Si_nNa (n=1,7)" Chem.Phys.Lett.224. 200-206 (1994)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] T.Ikegami: "Theoretical Studies on the Non-Adiabatic Photodissociation Process of Argon Cluster Ar_7^+" Int.J.Quantum Chem.Symp.28. 529-539 (1994)

    • Description
      「研究成果報告書概要(欧文)」より

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Published: 1999-03-09  

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