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Theories of Electron-Pair Density Functions and Their Quantum-Chemical Applications

Research Project

Project/Area Number 20550003
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeSingle-year Grants
Section一般
Research Field Physical chemistry
Research InstitutionMuroran Institute of Technology

Principal Investigator

KOGA Toshikatsu  Muroran Institute of Technology, 大学院・工学研究科, 教授 (90113688)

Project Period (FY) 2008 – 2010
Project Status Completed (Fiscal Year 2010)
Budget Amount *help
¥5,070,000 (Direct Cost: ¥3,900,000、Indirect Cost: ¥1,170,000)
Fiscal Year 2010: ¥650,000 (Direct Cost: ¥500,000、Indirect Cost: ¥150,000)
Fiscal Year 2009: ¥1,170,000 (Direct Cost: ¥900,000、Indirect Cost: ¥270,000)
Fiscal Year 2008: ¥3,250,000 (Direct Cost: ¥2,500,000、Indirect Cost: ¥750,000)
Keywords電子対密度関数 / 電子対動径密度関数 / 内電子密度関数 / 外電子密度関数 / 電子対空孔 / 電子対動径和密度関数 / 電子対動径差密度関数 / 電子対対峙空孔 / 曲線電子空孔 / 曲面電子空孔 / 置換対称性 / 対峙空孔 / 対称性空孔
Research Abstract

Based on theoretical studies of the electron-pair density function, we discovered the presence of various types of electron-electron holes. Starting from the electron-pair density, we newly introduced the inner and outer electron density functions and the electron-pair radial sum and difference density functions, and reported the usefulness of these density functions in understanding the electronic structure of atomic systems.

Report

(4 results)
  • 2010 Annual Research Report   Final Research Report ( PDF )
  • 2009 Annual Research Report
  • 2008 Annual Research Report
  • Research Products

    (19 results)

All 2010 2009 2008

All Journal Article (19 results) (of which Peer Reviewed: 19 results)

  • [Journal Article] Inner and Outer Radial Density Functions in Singly-Excited 1snl States of the He Atom2010

    • Author(s)
      H.Matsuyama, T.Koga J.Comput.
    • Journal Title

      Appl.Math. 233(6)

      Pages: 1584-1589

    • Related Report
      2010 Final Research Report
    • Peer Reviewed
  • [Journal Article] Electron-Pair Radial Sum and Difference Moments in Atoms2010

    • Author(s)
      T.Koga
    • Journal Title

      J.Mol.Struct. (Theochem) 947(1-3)

      Pages: 115-118

    • Related Report
      2010 Final Research Report
    • Peer Reviewed
  • [Journal Article] Quantum Entanglement in Two-Electron Atomic Models2010

    • Author(s)
      D.Manzano, A.R.Plastino, J.S.Dehesa, T.Koga
    • Journal Title

      J.Phys.A 43(27)

    • Related Report
      2010 Final Research Report
    • Peer Reviewed
  • [Journal Article] Note on the Electron-Electron Counterbalance Hole2010

    • Author(s)
      T.Koga, H.Matsuyama
    • Journal Title

      Theor.Chem.Acc. 126(5-6)

      Pages: 383-385

    • Related Report
      2010 Final Research Report
    • Peer Reviewed
  • [Journal Article] Electron-Pair Radial Density Functions2010

    • Author(s)
      T.Koga, M.Sekiya
    • Journal Title

      J.Math.Chem. 48(4)

      Pages: 988-1000

    • Related Report
      2010 Final Research Report
    • Peer Reviewed
  • [Journal Article] Electron-Pair Radial Sum and Difference Moments in Atoms2010

    • Author(s)
      T.Koga
    • Journal Title

      J.Mol.Struct. (Theochem)

      Volume: 947 Pages: 115-118

    • Related Report
      2010 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Note on the Electron-Electron Counterbalance Hole2010

    • Author(s)
      T.Koga, H.Matsuyama
    • Journal Title

      Theor.Chem.Acc.

      Volume: 126 Pages: 383-385

    • Related Report
      2010 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Electron-Pair Radial Density Functions2010

    • Author(s)
      T.Koga, M.Sekiya
    • Journal Title

      J.Math.Chem.

      Volume: 48 Pages: 988-1000

    • Related Report
      2010 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Inner and Outer Radial Density Functions in Singly-Excited 1snl States of the He Atom2010

    • Author(s)
      H.Matsuyama, T.Koga
    • Journal Title

      J.Comput.Appl.Math. 233

      Pages: 1584-1589

    • Related Report
      2009 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Curvilinear and Surficial Electron Holes in Atoms and Molecules2009

    • Author(s)
      T.Koga, M.Sekiya
    • Journal Title

      Theor.Chem.Acc. 122(1-2)

      Pages: 115-118

    • Related Report
      2010 Final Research Report
    • Peer Reviewed
  • [Journal Article] Electron-Pair Radial Sum and Difference Density Functions2009

    • Author(s)
      T.Koga, M.Sekiya
    • Journal Title

      J.Chem.Phys. 130(18)

    • Related Report
      2010 Final Research Report
    • Peer Reviewed
  • [Journal Article] Curvilinear and Surficial Electron Holes in Atoms and Molecules2009

    • Author(s)
      T.Koga, M.Sekiya
    • Journal Title

      Theoret.Chem.Acc. 122

      Pages: 115-118

    • Related Report
      2009 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Electron-Pair Radial Sum and Difference Density Functions2009

    • Author(s)
      T.Koga, M.Sekiya
    • Journal Title

      J.Chem.Phys. 130

    • Related Report
      2009 Annual Research Report
    • Peer Reviewed
  • [Journal Article] On the Electron-Electron Counterbalance Hole2008

    • Author(s)
      T.Koga, M.Sekiya
    • Journal Title

      J.Chem.Phys. 128(8)

    • Related Report
      2010 Final Research Report
    • Peer Reviewed
  • [Journal Article] Spatial Symmetry Holes in Many-Electron Atoms and Molecules2008

    • Author(s)
      T.Koga, M.Sekiya
    • Journal Title

      J.Chem.Phys. 128(17)

    • Related Report
      2010 Final Research Report
    • Peer Reviewed
  • [Journal Article] Short- and Long-Range Behavior of the Inner and Outer Densities2008

    • Author(s)
      T.Koga, H.Matsuyama
    • Journal Title

      Theor.Chem.Acc. 121(5-6)

      Pages: 267-270

    • Related Report
      2010 Final Research Report
    • Peer Reviewed
  • [Journal Article] On the Electron-Electron Counterbalance Hole2008

    • Author(s)
      T. Koga
    • Journal Title

      Journal of Chemical Physics 128

    • Related Report
      2008 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Spatial Symmetry Holes in Many-Electron Atoms and Molecules2008

    • Author(s)
      T. Koga
    • Journal Title

      Journal of Chemical Physics 128

    • Related Report
      2008 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Short- and Long-Range Behavior of the Inner and Outer Densities2008

    • Author(s)
      T. Koga
    • Journal Title

      Theoretical Chemistry Accounts 121

      Pages: 267-270

    • Related Report
      2008 Annual Research Report
    • Peer Reviewed

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Published: 2008-04-01   Modified: 2016-04-21  

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