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Development of direct ab-initio dynamics method and its application to reaction design

Research Project

Project/Area Number 15550001
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeSingle-year Grants
Section一般
Research Field Physical chemistry
Research InstitutionHokkaido University

Principal Investigator

TACHIKAWA Hiroto  Hokkaido Univ., Grad.School of Eng., Inst., 大学院・工学研究科, 助手 (10207045)

Project Period (FY) 2003 – 2004
Project Status Completed (Fiscal Year 2004)
Budget Amount *help
¥3,900,000 (Direct Cost: ¥3,900,000)
Fiscal Year 2004: ¥900,000 (Direct Cost: ¥900,000)
Fiscal Year 2003: ¥3,000,000 (Direct Cost: ¥3,000,000)
KeywordsAb-initio MD / Direct ab-initio dynamics / Cluster chemistry / Reaction dynamics / Diffusion dynamics / Ionization dynamics / Electron capture / 溶媒効果
Research Abstract

Direct ab-initio dynamics method to treat reaction dynamics has been developed and applied to several chemical reactions and diffusion dynamics of ion and atoms on graphite surfaces. In this new method, all degrees of freedom of reaction system are precisely included during the reaction. As a model case, the ionization dynamics of water clusters have been investigated by means of direct ab-initio dynamics method. It was found that a proton of the ionized water molecule is rapidly transferred to the neighboring water molecule within 200 fs after the ionization. Electron capture of water clusters was also studied by the trajectory calculations. The excess electron was trapped firstly in the surface state of water cluster, and then the water molecules oriented gradually toward the excess electron. The 1s-2p transition of electron was blue-shifted as a function of salvation time.

Report

(3 results)
  • 2004 Annual Research Report   Final Research Report Summary
  • 2003 Annual Research Report
  • Research Products

    (33 results)

All 2005 2004 2003 Other

All Journal Article (26 results) Patent(Industrial Property Rights) (1 results) Publications (6 results)

  • [Journal Article] Experimental and theoretical studies on the organic inorganic hybrid compound : Aluminum-NTCDA co-deposited film2005

    • Author(s)
      Hiroto TACHIKAWA
    • Journal Title

      J.Phys.Chem.B 109(8)

      Pages: 3139-3145

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2004 Annual Research Report 2004 Final Research Report Summary
  • [Journal Article] Structures and excitation energies of ozone-water clusters O_3(H_2O)_n (n=1-4)2005

    • Author(s)
      Hiroto TACHIKAWA
    • Journal Title

      Inorg.Chim.Acta 358(2)

      Pages: 288-294

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2004 Annual Research Report 2004 Final Research Report Summary
  • [Journal Article] Potential energy curves along the diffusion paths of NO on the small-sized Cu(100) model cluster2005

    • Author(s)
      Hiroto TACHIKAWA
    • Journal Title

      J.Mol.Struc (THEOCHEM) 718(1)

      Pages: 117-122

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2004 Annual Research Report 2004 Final Research Report Summary
  • [Journal Article] TD-DFT calculations of the potential energy curves for the trans-cis photo-isomerization of protonated Schiff base of retinal2005

    • Author(s)
      Hiroto TACHIKAWA, Teshuji IYAMA
    • Journal Title

      J.Photochem.Photobiol.B 76

      Pages: 55-60

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2004 Final Research Report Summary
  • [Journal Article] Experimental and theoretical studies on the organic inorganic hybrid compound : Aluminum-NTCDA co-deposited film2005

    • Author(s)
      Hiroto TACHIKAWA, Hiroshi Kawabata
    • Journal Title

      J.Phys.Chem.B 109

      Pages: 3139-3145

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2004 Final Research Report Summary
  • [Journal Article] Structures and excitation energies of ozone-water clusters O_3(H_2O)_n(n=1-4)2005

    • Author(s)
      Hiroto TACHIKAWA, Shigeaki Abe
    • Journal Title

      Inorg.Chim.Acta 358

      Pages: 288-294

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2004 Final Research Report Summary
  • [Journal Article] Potential energy curves along the diffusion paths of NO on the small-sized Cu(100) model cluster2005

    • Author(s)
      Hiroto TACHIKAWA, Teshuji IYAMA
    • Journal Title

      J.Mol.Struc (THEOCHEM) 718

      Pages: 117-122

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2004 Final Research Report Summary
  • [Journal Article] Ionization dynamics of the small-sized water clusters : A direct ab initio trajectory study2004

    • Author(s)
      Hiroto TACHIKAWA
    • Journal Title

      J.Phys.Chem.A 108(39)

      Pages: 7853-7862

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2004 Final Research Report Summary
  • [Journal Article] A hybrid DFT study on the mechanism of the electron conductivity of molecular devices composed of metal and carbonyl compounds2004

    • Author(s)
      Hiroto TACHIKAWA
    • Journal Title

      Molecular Simulation 30(13)

      Pages: 923-928

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2004 Annual Research Report 2004 Final Research Report Summary
  • [Journal Article] TD-DFT calculations of the potential energy curves for the trans-cisphoto-isomerization of protonated Schiff base of retinal2004

    • Author(s)
      Hiroto TACHIKAWA
    • Journal Title

      J.Photochem.Photobiol.B 76(1-3)

      Pages: 55-60

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2004 Final Research Report Summary
  • [Journal Article] A hybrid DFT study on the mechanism of the electron conductivity of molecular devices composed of metal and carbonyl compounds2004

    • Author(s)
      Hiroto TACHIKAWA, Hiroshi Kawabata
    • Journal Title

      Molecular Simulation 30

      Pages: 923-928

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2004 Final Research Report Summary
  • [Journal Article] Ionization dynamics of the small-sized water clusters : A direct ab initio trajectory study2004

    • Author(s)
      Hiroto TACHIKAWA
    • Journal Title

      J.Phys.Chem.A 108

      Pages: 7853-7862

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2004 Final Research Report Summary
  • [Journal Article] Ionization dynamics of the small-sized water clusters : A direct abinitio trajectory study2004

    • Author(s)
      Hiroto TACHIKAWA
    • Journal Title

      J.Phys.Chem.A 108(39)

      Pages: 7853-7862

    • Related Report
      2004 Annual Research Report
  • [Journal Article] TD-DFT calculations of the potential energy curves for the trans-cis photo-isomerization of protonated Schiff base of retinal2004

    • Author(s)
      Hiroto TACHIKAWA
    • Journal Title

      J.Photochem.Photobiol.B 76(1-3)

      Pages: 55-60

    • Related Report
      2004 Annual Research Report
  • [Journal Article] Dynamics of the hole-capture processes in biphenyl and poly(4-vinyl-biphenyl) : A direct ab initio trajectory study2003

    • Author(s)
      Hiroto TACHIKAWA
    • Journal Title

      JOURNAL OF PHYSICAL CHEMISTRY B 107

      Pages: 1113-1119

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2004 Final Research Report Summary
  • [Journal Article] Electron capture dynamics of the water dimer : a direct ab initio dynamics study2003

    • Author(s)
      Hiroto TACHIKAWA
    • Journal Title

      CHEMICAL PHYSICS LETTERS 370

      Pages: 118-196

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2004 Final Research Report Summary
  • [Journal Article] Ab-initio DFT study on the mechanism of the electron conductivity of molecular devices composed of indium atoms and C=O carbonyl compounds2003

    • Author(s)
      Hiroto TACHIKAWA
    • Journal Title

      JOURNAL OF MATERIALS CHEMISTRY 13

      Pages: 1293-1297

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2004 Final Research Report Summary
  • [Journal Article] Ozone-water 1:1 complexes O_3-H_2O : An Ab initio study2003

    • Author(s)
      Hiroto TACHIKAWA
    • Journal Title

      INORGANIC CHEMISTRY 42

      Pages: 2188-2190

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2004 Final Research Report Summary
  • [Journal Article] Ionization dynamics of trans-formanilide-H_2O complexes : A direct ab initio dynamics study2003

    • Author(s)
      Hiroto TACHIKAWA
    • Journal Title

      JOURNAL OF PHYSICAL CHEMISTRY A 107

      Pages: 7505-7513

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2004 Final Research Report Summary
  • [Journal Article] Decomposition dynamics of interstellar HCNH : Ab-initio MO and RRKM studies2003

    • Author(s)
      Hiroto TACHIKAWA
    • Journal Title

      ASTRONOMY & ASTROPHYSICS 397

      Pages: 1-6

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2004 Final Research Report Summary
  • [Journal Article] Dynamics of the hole-capture processes in biphenyl and poly (4-vinyl-biphenyl) : A direct ab initio trajectory study2003

    • Author(s)
      Hiroto TACHIKAWA
    • Journal Title

      JOURNAL OF PHYSICAL CHEMISTRY B 107

      Pages: 1113-1119

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2004 Final Research Report Summary
  • [Journal Article] Electron capture dynamics of the water dimer : a direct ab-initio dynamics study2003

    • Author(s)
      Hiroto TACHIKAWA
    • Journal Title

      CHEMICAL PHYSICS LETTERS 370

      Pages: 118-196

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2004 Final Research Report Summary
  • [Journal Article] Ab-initio DFT study on the mechanism of the electron conductivity of molecular devices composed of indium atoms and C=O carbonyl compounds2003

    • Author(s)
      Hiroto TACHIKAWA, Hiroshi Kawabata
    • Journal Title

      JOURNAL OF MATERIALS CHEMISTRY 13

      Pages: 1293-1297

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2004 Final Research Report Summary
  • [Journal Article] Ozone-water 1:1 complexes O_3-H_2O : An Ab initio study2003

    • Author(s)
      Hiroto TACHIKAWA, Shigeaki Abe
    • Journal Title

      INORGANIC CHEMISTRY 42

      Pages: 2188-2190

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2004 Final Research Report Summary
  • [Journal Article] Ionization dynamics of trans-formanilide-H_2O complexes : A direct ab initio dynamics study2003

    • Author(s)
      Hiroto TACHIKAWA, Manabu IGARASHI
    • Journal Title

      JOURNAL OF PHYSICAL CHEMISTRY A 107

      Pages: 7505-7513

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2004 Final Research Report Summary
  • [Journal Article] Decomposition dynamics of interstellar HCNH : Ab-initio MO and RRKM studies2003

    • Author(s)
      Hiroto TACHIKAWA, Takayuki Fukuzumi, Teshuji IYAMA
    • Journal Title

      ASTRONOMY & ASTROPHYSICS 397

      Pages: 1-6

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2004 Final Research Report Summary
  • [Patent(Industrial Property Rights)] 演算監視プログラム2003

    • Inventor(s)
      田地川 浩人
    • Industrial Property Rights Holder
      関西TLO
    • Industrial Property Number
      2003-091605
    • Filing Date
      2003-03-28
    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2004 Final Research Report Summary
  • [Publications] Hiroto TACHIKAWA: "Dynamics of the hole-capture processes in biphenyl and poly(4-vinyl-biphenyl): A direct ab initio trajectory study"JOURNAL OF PHYSICAL CHEMISTRY B. 107. 1113-1119 (2003)

    • Related Report
      2003 Annual Research Report
  • [Publications] Hiroto TACHIKAWA: "Electron capture dynamics of the water dimer : a direct ab initio dynamics study"CHEMICAL PHYSICS LETTERS. 370. 118-196 (2003)

    • Related Report
      2003 Annual Research Report
  • [Publications] Hiroto TACHIKAWA: "Ab-initio DFT study on the mechanism of the electron conductivity of molecular devices composed of indium atoms and C=0 carbonyl compounds"JOURNAL OF MATERIALS CHEMISTRY. 13. 1293-1297 (2003)

    • Related Report
      2003 Annual Research Report
  • [Publications] Hiroto TACHIKAWA: "Ozone-water 1:1 complexes O_3H_2O : an Ab initio study"INORGANIC CHEMISTRY. 42. 2188-2190 (2003)

    • Related Report
      2003 Annual Research Report
  • [Publications] Hiroto TACHIKAWA: "Ionization dynamics of trans-formanilide-H2O complexes : a direct ab initio dynamics study"JOURNAL OF PHYSICAL CHEMISTRY A. 107. 7505-7513 (2003)

    • Related Report
      2003 Annual Research Report
  • [Publications] Hiroto TACHIKAWA: "Decomposition dynamics of interstellar HCNH : Ab-initio MO and RRKM studies"ASTRONOMY & ASTROPHYSICS. 397. 1-6 (2003)

    • Related Report
      2003 Annual Research Report

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Published: 2003-04-01   Modified: 2016-04-21  

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