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Development of Relativistic Configuration Interaction Method using Reduced Frozen-core Approximation

Research Project

Project/Area Number 08454185
Research Category

Grant-in-Aid for Scientific Research (B)

Allocation TypeSingle-year Grants
Section一般
Research Field Physical chemistry
Research InstitutionKYUSHU UNIVERSITY

Principal Investigator

MATSUOKA Osamu  Kyushu University, Faculty of Science, Professor, 理学部, 教授 (70017391)

Project Period (FY) 1996 – 1998
Project Status Completed (Fiscal Year 1998)
Budget Amount *help
¥5,300,000 (Direct Cost: ¥5,300,000)
Fiscal Year 1998: ¥500,000 (Direct Cost: ¥500,000)
Fiscal Year 1997: ¥1,200,000 (Direct Cost: ¥1,200,000)
Fiscal Year 1996: ¥3,600,000 (Direct Cost: ¥3,600,000)
KeywordsElectronic structure / Configuration interaction method / Relativisic effects / Frozen-core approximation / Computer program / Heavy-atom molecule / Molecular integral / コンピューター・プログラム / コンピユタ-・プログラム
Research Abstract

(1) Relativistic frozen-core approximation (RFCA)-After considerable amount of numerical experiments we have now found the best method for determining the corelike basis sets ; First we perform a Dirac-Fock-Rooth aan calculation using a large number of basis functions. Then we fit the valence orbital using smaller number of basis functions. We have tried various kinds of spectral representations for the core Hamiltonian matrix. However, the obtained numerical values are not accurate enough to reproduce their exact values and further works remain to be done.
(2) Relativistic con figuration-in teraction (CI) program-We had many difficulties when formulating efficient algorithm for treatment of 4-component wave functions and of huge number of molecular integrals. We have now a small CI program which should, however, be improved further.
(3) All-electron molecular calculations-By their in terests and for the references for the RFCA, we performed relativistic and non relativistic SCF calculations on GdF, GdF_2, and ThO and estimated the relativistic effects in these molecules.
(4) Methods for calculation of molecular integrals-We found reccurence formulas for the molecular integrals over Laguerre Gaussian-type functions (GTF), compact expressions for the integrals over the spherical GTFs, and a simple method of derivation for the Talmi coefficients.
(5) Ohers-Using relativistic model potential method we calculated potential curves for mercury dimer and performed molecular dynamic simulations which reproduced the liquid-solid phase transition. We have started a project of generating relativistic basis sets, in which the orbital exponents of GTFs are optimized without variational collapse.

Report

(4 results)
  • 1998 Annual Research Report   Final Research Report Summary
  • 1997 Annual Research Report
  • 1996 Annual Research Report
  • Research Products

    (26 results)

All Other

All Publications (26 results)

  • [Publications] H.Tatewaki: "All-electron Dirac-Fock-Roothaan calculations on the electronic structure of the GdF molecule" Journal of Chemical Physics. 106巻・11号. 4558-4565 (1997)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] Y.Watanabe: "All-electron Dirac-Fock-Roothaan calculations for the Th0 molecule" Journal of Chemical Physics. 107巻・9号. 3738-3739 (1997)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] T.Sumi: "Molecular-orbital and molecular-dynamics study of mercury" Physical Review B. 57巻・2号. 914-918 (1998)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] O.Matsuoka: "Molecular integrals over real spherical Gaussian-type functions" Journal of Chemical Physics. 108巻・3号. 1063-1067 (1998)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] F.Arakane: "Recurrence formulas for molecular integrals over Laguerre Gaussian-type functions" International Journal of Quantum Chemistry. 66巻・4号. 273-279 (1998)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] H.Tatewaki: "All-electron Dirac-Fock-Roothaan calculations for the electronic structures of the GdF_2 molecule" Chemical Physics Letters. 283巻・2号. 161-166 (1998)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] O.Matsuoka: "Simple derivations of Talmi coefficients for solid spherical Gaussian-type functions" Journal of Molecular Structure(Theochem). 451巻・1号. 35-39 (1998)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] Y.Watanabe: "Dirac-Fock-Roothaan calculations using a relativistic reduced frozen-core approximation" Journal of Chemical Physics. 109巻・19号. 8182-8187 (1998)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] H.Tatewaki and O.Matsuoka: "All-electron Dirac-Fock-Roothaan calculations on the electronic structure of the GdF molecule" J.Chem.Phys.106-11. 4558-4565 (1997)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] Y.Watanabe and O.Matsuoka: "All-electron Dirac-Fock-Roothaan calulations for the ThO molecule" J.Chem.Phys.107-9. 3738-3739 (1997)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] T.Sumi, E.Miyoshi, Y.Sakai, and O.Matsuoka: "Molecular orbital and molecular-dynamic study of mercury" Phys.Rev.B57-2. 914-918 (1998)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] O.Matsuoka: "Molecular integrals over real spherical Gaussian-type functions" J.Chem.Phys.108-3. 1063-1067 (1998)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] F.Arakane and O.Matsuoka: "Recurrence formulas for molecular integrals over Laguerre Gaussian-type functions" Int.J.Quantum.Chem.66-4. 273-279 (1998)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] H.Tatewaki and O.Matsuoka: "All-electron Dirac-Fock-Roothaan calculations for the electronic structures of the GdF_2 molecule" Chem.Phys.Lett.283-2. 161-166 (1998)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] O.Matsuoka: "Simple derivations of Talmi coefficients for solid spherical Gaussian-type functions" J.Mol.Struct.(Theochem). 451-1. 35-39 (1998)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] Y.Watanabe and O.Matsuoka: "Dirac-Fock-Roothaan calculations using a relativistic reduced frozen-core approximation" J.Chem.Phys.109-19. 8182-8187 (1998)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] H.Tatewaki: "All-elacdtron Dirac-Fock-Roothaan calculations for the elactronic structures of the GdF_2 molecule" Chemical Physics Letters. 283・2. 161-166 (1998)

    • Related Report
      1998 Annual Research Report
  • [Publications] O.Matsuoka: "Simpla derivabions of Talmi coeffioients for solid spherical Gaussian- type funcbions" Jourral of Moleculan Structure(Theochem). 451・1. 35-39 (1998)

    • Related Report
      1998 Annual Research Report
  • [Publications] Y.Watanabe: "Dirac-Fock-Roothaan calculations using a relativistic reduced frozen-core approximation" Journal of Chemical Physics. 109・19. 8182-8187 (1998)

    • Related Report
      1998 Annual Research Report
  • [Publications] H.Tatewaki: "All-electrom Dirac-Fock-Roothaan calculations on the electronic structure of the GdF molecule" Journal of Chemical Physics. 106巻・11号. 4558-4565 (1997)

    • Related Report
      1997 Annual Research Report
  • [Publications] Y.Watanabe: "All-electrom Dirac-Fock-Roothaan calculations for the ThO molecule" Journal of Chemical physics. 107巻・9号. 3738-3739 (1997)

    • Related Report
      1997 Annual Research Report
  • [Publications] T.Sumi: "Molecular-orbital and molecular-dynamics study of mercury" Physical Review B. 57巻・2号. 914-918 (1998)

    • Related Report
      1997 Annual Research Report
  • [Publications] O.Matsuoka: "Molecular integrals over real spherical Gaussian-type functions" Journal of Chemical Physics. 108巻・3号. 1063-1067 (1998)

    • Related Report
      1997 Annual Research Report
  • [Publications] F.Arakane: "Recurrence formulas for molecular integrals over Laguerre Gaussian-type functions" International Journal of Quantum Chemistry. 66巻・4号. 273-279 (1998)

    • Related Report
      1997 Annual Research Report
  • [Publications] H.Tatewaki: "All-electron Dirac-Fock-Roothaan calculations for the electronic structures of the GdF_2 molecule" Chemical Physics Letters. (印刷中).

    • Related Report
      1997 Annual Research Report
  • [Publications] H.Tatewaki: "All-electron Dirac-Fock-Roothaan calculations on the electronic structure of the GαF molecule" Journal of Chemical Physics. (印刷中). (1997)

    • Related Report
      1996 Annual Research Report

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Published: 1996-04-01   Modified: 2016-04-21  

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