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1995 Fiscal Year Final Research Report Summary

Theoretical study on the fundamental electronic process of the surface photochemistry

Research Project

Project/Area Number 05403006
Research Category

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

Allocation TypeSingle-year Grants
Research Field Physical chemistry
Research InstitutionKYOTO UNIVERSITY

Principal Investigator

NAKATSUJI Hiroshi  Graduate School of Engineering, Kyoto University Professor, 工学研究科, 教授 (90026211)

Co-Investigator(Kenkyū-buntansha) NAKATI Hiromi  Graduate School of Engineering, Kyoto University Assistant, 工学研究科, 助手 (00243056)
HADA Masahiko  Graduate School of Engineering, Kyoto University Associate Professor, 工学研究科, 助教授 (20228480)
Project Period (FY) 1993 – 1995
KeywordsSurface Photochemistry / Dipped Adcluster Model / SAC / SAC-CI Method / Photostimulated Desorption / SERS / STM / Catalytic Reaction / Quantum Chemistry
Research Abstract

Surface photochemistry is a newly developing field in surface chemistry and photochemistry. Recently, much effort has been devoted to clarify molecular processes in surface photochemical reactions. Clarifications of the electronic mechanisms of these processes are very important for understanding and designing specific photocatalytic reactions on a solid surface. In this research project, we have studied several subjects concerning not only metal surfaces but also metal complexes by quantum chemical methods. They are divided into four categories ; i.e., 1.Photochemical processes on metal surfaces, 2.Catalytic reactions on metal and metal oxide surfaces, 3.Electronic spectra of metal complexes, and 4.Photochemical reactions of metal complexes. The dipped adcluster model (DAM) is used for modeling the surface-molecule interacting system. The electronic structures in the ground and excited states of the surface-molecule systems are calculated by the symmetry adapted cluster (SAC) and SAC-configuration interaction (SAC-CI) methods, respectively.

  • Research Products

    (48 results)

All Other

All Publications (48 results)

  • [Publications] H. Nakatsuji: "Dipped Adcluster Model Study for Molecular and Dissociative Chemisorption of O_2 on an Ag Surface" J. Chem. Phys.98(3). 2423-2436 (1993)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] H. Nakatsuji: "Theoretical Study of the Visible and Ultraviolet Spectra of Chromyl Chloride CrO_2Cl_<>" J. Chem. Phys.99(3). 1945-1951 (1993)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] M. Hada: "Theoretical Study of the Methane Activation Reactions by Pt, Pt^+, and Pt^- Atoms" J. Mol. Struc. (THEOCHEM). 281(2,3). 207-212 (1993)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] H. Nakatsuji: "Dipped Adcluster Model and SAC-CI Method Applied to Harpooning, Chemiluminescence, and Electron Emission in Halogen Chemisorption on Alkali Metal Surface" J. Mol. Catlysis. 82. 211-228 (1993)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] H. Nakatsuji: "Cluster Model Study on GaAs Epitaxial Crystal Growth by As_2 Molecular Beam. I. As_2Adsorption on GaAs Surface" Surf. Sci.291. 271-280 (1993)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] H. Nakatsuji: "Cluster Model Study on GaAs Epitaxial Crystal Growth by As_2 Molecular Beam. II. Mechanism Involving GaAs_2 Intermediate" Surf. Sci.291. 281-290 (1993)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] H. Nakai: "Theoretical Study on the Ground and Excited States of the Chromate Anion CrO^<2->_4" J. Chem. Phys.101(2). 1029-1036 (1994)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] H. Nakatsuji: "Theoretical Study on the Excited and Ionized States of TiBr_4 and TiI_4" J. Chem. Phys.101(9). 7658-7671 (1994)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] H. Nakatsuji: "Cluster Model Study on GaAs Epitaxial Crystal Growth by Arsenic Molecular Beam. III, As_4 Molecular Beam." Surf. Sci.316. 168-180 (1994)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] H. Nakai: "Mechanism of Photochemical Reaction of Permanganate Ion" J. Mol. Struc (THEOCHEM). 311. 141-151 (1994)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] H. Nakatsuji: "Theoretical Study on the Molecular and Dissociative Adsorption of H_2 on a ZrO_2 Surface" J. Phys. Chem.98(46). 11840-11845 (1994)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] H. Nakatsuji: "Collision Induced Absorptions Spectra and Line Broadening of CsRg System(Rg=Xe,Kr,Ar,Ne)Studied by the SAC-CI Method" J. Chem. Phys.102(17). 6822-6830 (1995)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] H. Nakai: "Theoretical Study on the Photochemical Decomposition Reaction of Permanganate Ion, MnO^-_4" J. Phys. Chem.99(21). 8550-8555 (1995)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] H. Nakai: "Electronic Mechanism of the Surface Enhanced Raman Scattering" J. Chem. Phys.103(6). 2286-2294 (1995)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] M. Hada: "Theoretical Study of the Transition Energies of the Visible Absorpton Spectra of [RhCl_6]^3 and [RhCl_5(H_2O)]^<2-> Complexed in Aqueous Solution" Bull. Chem. Soc. Jap.68. 1601-1605 (1995)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] H. Nakatsuji: "Theoretical Study on the Chemisorption and Surface Reaction of HCOOH on an MgO(001) Surface" Surf. Sci.336. 232-244 (1995)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] H. Nakatsuji: "Theoretical Study of the Vacuum Ultraviolet Specttra of SnH_4 and Sn(ch_3)_4" J. Phys. Chem.99(33). 12501-12506 (1995)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] M. Hada: "Theoretical Study on the Electronic Spectrum of TcO_4^-" Theoret. Chim. Acta. 92. 351 (1995)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] M. Hada: "Theoretical Study on the Excitation Spectrum and the Photofragmentation Reaction of Ni(CO)_4" J. Chem. Phys.103(16). 6993-6998 (1995)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] H. Nakatsuji: "First-principles Molecular Dynamics Study of Acetylene Adsorption on the Si(001)Surface" Surf. Sci.341. L1091-L1095 (1995)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] H. Nakatsuji: "Theoretical Study on the Photostimulated Desorption of CO from a Pt Surface" J. Chem. Phys.104(2). 714-726 (1996)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] H. Nakai: "Ab Initio Molecular Orbital Model of Scanning Tunneling Microscopy" J. Chem. Phys.104(5). 2410-2417 (1996)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] H. Nakatsuji: "Theoretical Study on the Chemisorption and the Surface Reaction of HCOOH on a ZnO(1010)Surface" J. Phys. Chem.

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] H. Nakatsuji: "New Functionality Materials, Vol. C Synthetic Process and Control of Functionality Materials" Elsevier, 12 (1993)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] H.Nakatsuji: "Dipped Adcluster Model Study for Molecular and Dissociative Chemisorption of O_2 on an Ag Surface" J.Chem.Phys.98(3). 2423-2436 (1993)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] H.Nakatsuji: "Theoretical Study of the Visible and Ultraviolet Spectra of Chromyl Chloride CrO_2Cl_2" J.Chem.Phys.99(3). 1945-1951 (1993)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] M.Hada: "Theoretical Study on the Methane Activation Reactions by Pt, Pt^+, and Pt^- Atoms" J.Molec.Struc. (THEOCHEM). 281(2,3). 207-212 (1993)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] H.Nakatsuji: "Dipped Adcluster Model and SAC-CI Method Applied to Harpooning, Chemiluminescence, and Electron Emission in Halogen Chemisorption on Alkali Metal Surface" J.Mol.Catalysis. 82. 211-228 (1993)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] H.Nakatsuji: "Cluster Model Study on GaAs Epitaxial Crystal Growth by As_2 Molecular Beam.I.As_2 Adsorption on GaAs Surface" Surf.Sci.291. 271-280 (1993)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] H.Nakatsuji: "Cluster Model Study on GaAs Epitaxial Crystal Growth by As_2 Molecular Beam.II.Mechanism Involving GaAs_2 Intermediate" Surf.Sci.291. 281-290 (1993)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] H.Nakaii: "Theoretical Study on the Ground and Excited States of the Chromate Anion CrO_4^<2->" J.Chem.Phys.101(2). 1029-1036 (1994)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] H.Nakatsuji: "Theoretical Study on the Excited and Ionized States of TiBr_4 and TiI_4" J.Chem.Phys.101(9). 7658-7671 (1994)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] H.Nakatsuji: "Cluster Model Study on GaAs Epitaxial Crystal Growth by Arsenic Molecular Beam.III,As_4 Molecular Beam." Surf.Sci.316. 168-180 (1994)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] H.Nakai.: "Mechanism of Photochemical Reaction of Permanganate Ion" J.Mol.Struc. (THEOCHEM). 311. 141-151 (1994)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] H.Nakatsuji.: "Theoretical Study on the Molecular and Dissociative Adsorption of H_2 on a ZrO_2 Surface" J.Phys.Chem.98(46). 11840-11845 (1994)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] H.Nakatsuji.: "Collision Induced Absorptions Spectra and Line Broadening of CsRg System (Rg=Xe, Kr, Ar, Ne) Studied by the SAC-CI Method" J.Chem.Phys.102(17). 6822-6830 (1995)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] H.Nakai.: "Theoretical Study on the Photochemical Decomposition Reaction of Permanganate Ion, MnO_4^-" J.Phys.Chem.99(21). 8550-8555 (1995)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] H.Nakai.: "Electronic Mechanism of the Surface Enhanced Raman Scattering" J.Chem.Phys.103(6). 2286-2294 (1995)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] M.Hada.: "Theoretical Study of the Transition Energies of the Visible Absorption Spectra of [RhCl_6] ^<3-> and [RhCl_5 (H_2O) ] ^<2-> Complexes in Aqueous Solution" Bull.Chem.Soc.Jap.68. 1601-1605 (1995)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] H.Nakatsuji: "Theoretical Study on the Chemisorption and Surface Reaction of HCOOH on an MgO (001) Surface" Surf.Sci.336. 232-244 (1995)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] H.Nakatsuji.: "Theoretical Study of the Vacuum Ultraviolet Spectra of SnH_4 and Sn (CH_3) _4" J.Phys.Chem.99(33). 12501-12506 (1995)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] M.Hada.: "Theoretical Study on the Electronic Spectrum of TcO_4^-" Theoret.Chim.Acta. 92. 351 (1995)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] M.Hada.: "Theoretical Study on the Excitation Spectrum and the Photofragmentation Reaction of Ni (CO) _4" J.Chem.Phys.103(16). 6993-6998 (1995)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] H.Nakatsuji.: "First-principles Molecular Dynamics Study of Acetylene Adsorption on the Si (001) Surface" Surf.Sci.341. L1091-L1095 (1995)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] H.Nakatsuji.: "Theoretical Study on the Photostimulated Desorption of CO from a Pt Surface" J.Chem.Phys.104(2). 714-726 (1996)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] H.Nakai.: "Ab Initio Molecular Orbital Model of Scanning Tunneling Microscopy" J.Chem.Phys.104(5). 2410-2417 (1996)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] H.Nakatsuji: "Theoretical Study on the Chemisorption and the Surface Reaction of HCOOH on a ZnO (1010) Surface" J.Phys.Chem.(in press.).

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] H.Nakatsuji: New Functionality Materials, Vol.C Synthetic Process and Control of Functionality Materials. Elsevier, 15-26 (1993)

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

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Published: 1997-03-04  

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