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Development of multiconfigurational electronic structure theory and simulation method for quasidegenerate systems in solution

Research Project

Project/Area Number 23550018
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeMulti-year Fund
Section一般
Research Field Physical chemistry
Research InstitutionKyushu University

Principal Investigator

NAKANO Haruyuki  九州大学, 理学(系)研究科(研究院), 教授 (90251363)

Co-Investigator(Renkei-kenkyūsha) KAWASHIMA Yukio  理化学研究所, 計算科学研究機構, 研究員 (90452739)
WATANABE Yoshihiro  九州大学, 理学研究院, 助教 (20315055)
YOSHIDA Norio  九州大学, 高等研究院, 准教授 (10390650)
TSUNEDA Takao  山梨大学, 燃料電池ナノ材料研究センター, 教授 (20312994)
Project Period (FY) 2011 – 2013
Project Status Completed (Fiscal Year 2013)
Budget Amount *help
¥5,330,000 (Direct Cost: ¥4,100,000、Indirect Cost: ¥1,230,000)
Fiscal Year 2013: ¥1,430,000 (Direct Cost: ¥1,100,000、Indirect Cost: ¥330,000)
Fiscal Year 2012: ¥1,430,000 (Direct Cost: ¥1,100,000、Indirect Cost: ¥330,000)
Fiscal Year 2011: ¥2,470,000 (Direct Cost: ¥1,900,000、Indirect Cost: ¥570,000)
Keywords理論化学 / 擬縮退系 / 多配置電子状態理論 / シミュレーション技法 / 相対論的電子状態理論 / 多配置電子状態炉論 / シミュレーション手法
Research Abstract

We developed (1) multiconfigurational electronic structure methods for complex molecular systems and (2) simulation methods for the free energy surface construction of chemical reactions in solution phase, and applied them to chemical phenomena including metal complexes in solution: development of the new relativistic MCSCF method and perturbation theory, analysis of the solvent effect and on the excitation spectra of the MnO4 anion and CrO4 dianion, analysis of solvation in a mixed solvent of amino acid, and analysis of proton transfer reaction of glycine in a mixed solvent, etc.

Report

(4 results)
  • 2013 Annual Research Report   Final Research Report ( PDF )
  • 2012 Research-status Report
  • 2011 Research-status Report
  • Research Products

    (33 results)

All 2014 2013 2012 2011 Other

All Journal Article (16 results) (of which Peer Reviewed: 15 results) Presentation (15 results) Book (1 results) Remarks (1 results)

  • [Journal Article] N, S, P-Hybrid Donor-π-Acceptor Organic Dyes for Dye-Sensitized Solar Cell : Synthesis, Optical Properties, and Photovoltaic Performances2014

    • Author(s)
      Y. Matano, Y. Hayashi, H. Nakano, H. Imahori
    • Journal Title

      Heteroatom Chem

      Volume: (in press)

    • Related Report
      2013 Final Research Report
    • Peer Reviewed
  • [Journal Article] Theoretical analysis of salt effect on intramolecular proton transfer reaction of glycine in NaCl aqueous solution2014

    • Author(s)
      Y. Kasai, N. Yoshida, H. Nakano
    • Journal Title

      J. Mol. Liq

      Volume: (in press) Pages: 32-37

    • DOI

      10.1016/j.molliq.2014.02.013

    • Related Report
      2013 Annual Research Report 2013 Final Research Report
    • Peer Reviewed
  • [Journal Article] Covalently Linked 5,15-Diazaporphyrin Dimers: Promising Scaffolds for Highly Conjugated Azaporphyrin π-System2014

    • Author(s)
      Yoshihiro Matano, Daisuke Fujii, Tarou Shibano, Ko Furukawa, Tomohiro Higashino, Haruyuki Nakano, Hiroshi Imahori
    • Journal Title

      Chem. Eur. J.

      Volume: 20 Issue: 12 Pages: 3342-3349

    • DOI

      10.1002/chem.201304626

    • Related Report
      2013 Annual Research Report 2013 Final Research Report
    • Peer Reviewed
  • [Journal Article] Synthesis and photoreactivity of α-diketone-type precursors of acenes and their use in organic-device fabrication2014

    • Author(s)
      M. Suzuki, T. Aotake, Y. Yamaguchi, N. Noguchi, H. Nakano, K.-I. Nakayama, H. Yamada
    • Journal Title

      J. Photochem. Photobiol. C

      Volume: 18 Pages: 50-70

    • DOI

      10.1016/j.jphotochemrev.2013.10.003

    • NAID

      120006334959

    • Related Report
      2013 Annual Research Report 2013 Final Research Report
    • Peer Reviewed
  • [Journal Article] Relativistic Multireference Perturbation Theory and ItsSemi-Approximate Second-Order Form2014

    • Author(s)
      鈴木聡, 戎崎遼, 渡邉祥弘, 中野晴之
    • Journal Title

      Journal of Computer Chemistry, Japan

      Volume: 13 Issue: 1 Pages: 32-42

    • DOI

      10.2477/jccj.2013-0021

    • NAID

      130003391637

    • ISSN
      1347-1767, 1347-3824
    • Related Report
      2013 Annual Research Report 2013 Final Research Report
    • Peer Reviewed
  • [Journal Article] Solvent effect on excited states of merocyanines : A theoretical study using the RISM-SCF method2013

    • Author(s)
      Yuichi Tanaka, Norio Yoshida, Haruyuki Nakano
    • Journal Title

      Chem. Phys. Lett

      Volume: 583 Pages: 69-73

    • DOI

      10.1016/j.cplett.2013.08.004

    • Related Report
      2013 Annual Research Report 2013 Final Research Report
    • Peer Reviewed
  • [Journal Article] Three-dimensional Reference Interaction Site Model Self-consistent Field Study of the Solvation and Electronic Structures of [Cr(H2O)6]3+ in Aqueous Solution2013

    • Author(s)
      S. Fujishige, Y. Kawashima, N. Yoshida, H. Nakano
    • Journal Title

      J. Phys. Chem. A

      Volume: 117 Issue: 34 Pages: 8314-8322

    • DOI

      10.1021/jp405876g

    • Related Report
      2013 Annual Research Report 2013 Final Research Report
    • Peer Reviewed
  • [Journal Article] Nickel (II) and Copper (II) Complexes of β-Unsubstituted 5, 15-Diazaporphyrins and Pyridazine-Fused Diazacorrinoids : Metal-Template Syntheses and Peripheral Functionalizations2012

    • Author(s)
      Yoshihiro Matano
    • Journal Title

      Chem.Eur.J.

      Volume: 18 Issue: 20 Pages: 4250-4257

    • DOI

      10.1002/chem.201200463

    • Related Report
      2013 Final Research Report 2012 Research-status Report
    • Peer Reviewed
  • [Journal Article] Retro-Diels-Alder Approach to the Synthesis of π-Expanded Azuliporphyrins and Their Porphyrinoid Aromaticity2012

    • Author(s)
      T. Okujima, T. Kikkawa, H. Nakano, H. Kubota, N. Fukugami, N. Ono, H. Yamada, H. Uno
    • Journal Title

      Chem. Eur. J.

      Volume: 18 Issue: 40 Pages: 12854-12863

    • DOI

      10.1002/chem.201201399

    • Related Report
      2013 Final Research Report 2012 Research-status Report
    • Peer Reviewed
  • [Journal Article] Free Base and Metal Complexes of 5,15-Diaza-10,20-dimesitylporphyrins: Synthesis, Structures, Optical and Electrochemical Properties, and Aromaticities2012

    • Author(s)
      Y. Matano, T. Shibano, H. Nakano, Y. Kimura, H. Imahori
    • Journal Title

      Inorg. Chem.

      Volume: 51 Issue: 23 Pages: 12879-12890

    • DOI

      10.1021/ic301835c

    • Related Report
      2013 Final Research Report 2012 Research-status Report
    • Peer Reviewed
  • [Journal Article] Efficient and Accurate Approximation to Relativistic Multireference Perturbation Theory2012

    • Author(s)
      S. Suzuki, R. Ebisuzaki, Y. Kawashima, Y. Watanabe, H. Nakano
    • Journal Title

      Kyushu University Global-COE Program, Science for Future Molecular Systems

      Volume: 5 Pages: 41-43

    • Related Report
      2013 Final Research Report 2011 Research-status Report
  • [Journal Article] Solvent Effect on the Fluorescence Spectra of Coumarin 120 in Water: A Combined Quantum Mechanical and Molecular Mechanical Study2012

    • Author(s)
      Y. Kawashima, S. Yamamoto, T. Sakata, H. Nakano, K. Nishiyama, R. Akiyama
    • Journal Title

      J. Phys. Soc. Jpn.

      Volume: 81 Issue: Suppl.A Pages: SA024-SA024

    • DOI

      10.1143/jpsjs.81sa.sa024

    • Related Report
      2013 Final Research Report 2012 Research-status Report
    • Peer Reviewed
  • [Journal Article] Solvent effect on the absorption spectra of coumarin 120 in water : A combined quantum mechanical and molecular mechanical study2011

    • Author(s)
      T. Sakata, Y. Kawashima, H. Nakano
    • Journal Title

      J. Chem. Phys

      Volume: 134 (1) Issue: 1

    • DOI

      10.1063/1.3506616

    • Related Report
      2013 Final Research Report 2011 Research-status Report
    • Peer Reviewed
  • [Journal Article] Identification of geometrical isomers using vibrational circular dichroism spectroscopy : a series of mixed-ligand complexes of diamagnetic Co(III) ions2011

    • Author(s)
      H. Sato, H. Uno, H. Nakano
    • Journal Title

      Dalton Trans

      Volume: 40 (6) Issue: 6 Pages: 1332-1337

    • DOI

      10.1039/c0dt01342k

    • Related Report
      2013 Final Research Report 2011 Research-status Report
    • Peer Reviewed
  • [Journal Article] Parallel Implementation of the Four- Component Relativistic Quasidegenerate Perturbation Theory with General Multiconfigurational Reference Functions2011

    • Author(s)
      R. Ebisuzaki, Y. Watanabe, Y. Kawashima, H. Nakano
    • Journal Title

      J. Chem. Theory Comp

      Volume: 7 (4) Issue: 4 Pages: 998-1005

    • DOI

      10.1021/ct2000205

    • Related Report
      2013 Final Research Report 2011 Research-status Report
    • Peer Reviewed
  • [Journal Article] A combined quantum mechanical and molecular mechanical method using modified generalized hybrid orbitals : implementation for electronic excited states2011

    • Author(s)
      Y. Kawashima, H. Nakano, J. Jung, S. Ten-no
    • Journal Title

      Phys. Chem. Chem. Phys

      Volume: 13 (24) Issue: 24 Pages: 11731-11738

    • DOI

      10.1039/c1cp20438f

    • Related Report
      2013 Final Research Report 2011 Research-status Report
    • Peer Reviewed
  • [Presentation] Theoretical Analysis of Co-Solvent Effects on Intramolecular Proton Transfer Reaction of Glycine in Water-Acetonitrile Mixture2013

    • Author(s)
      Y. Kasai, N. Yoshida, H. Nakano
    • Organizer
      33rd International Conference on Solution Chemistry
    • Place of Presentation
      Kyoto
    • Related Report
      2013 Annual Research Report 2013 Final Research Report
  • [Presentation] 相対論的分子軌道法における種々の二成分法の近似精度について2013

    • Author(s)
      井上頌基, 鈴木聡, 渡邉祥弘, 中野晴之
    • Organizer
      第16回理論科学討論会
    • Place of Presentation
      福岡
    • Related Report
      2013 Final Research Report
  • [Presentation] 相対論的分子軌道法における種々の2成分法の近似精度について2013

    • Author(s)
      井上頌基,鈴木聡,渡邉祥弘,中野晴之
    • Organizer
      理論化学討論会
    • Place of Presentation
      福岡
    • Related Report
      2013 Annual Research Report
  • [Presentation] 相対論的分子軌道法における種々の2成分法の近似精度について2013

    • Author(s)
      井上頌基,鈴木聡,渡邉祥弘,中野晴之
    • Organizer
      分子科学討論会
    • Place of Presentation
      京都
    • Related Report
      2013 Annual Research Report
  • [Presentation] 3D-RISM-SCF法によるメロシアニンの電子状態に対する溶媒効果の解析2013

    • Author(s)
      田中佑一,吉田紀生,中野晴之
    • Organizer
      分子科学討論会
    • Place of Presentation
      京都
    • Related Report
      2013 Annual Research Report
  • [Presentation] 3D-RISM-SCF Study of Solvent Effects on Excitation Spectra of Merocyanines2013

    • Author(s)
      Yuichi Tanaka, Norio Yoshida, Haruyuki Nakano
    • Organizer
      33rd International Conference on Solution Chemistry
    • Place of Presentation
      Kyoto
    • Related Report
      2013 Annual Research Report
  • [Presentation] ORMAS-MCSCF 法に基づく相対論的多参照摂動法の開発2012

    • Author(s)
      鈴木聡, 渡邉祥弘, 中野晴之
    • Organizer
      分子科学討論会
    • Place of Presentation
      東京
    • Related Report
      2013 Final Research Report
  • [Presentation] RISM-SCF 法によるメロシアニン類の励起スペクトルに対する溶媒効果と溶媒和構造2012

    • Author(s)
      田中佑一, 吉田紀生, 中野晴之
    • Organizer
      分子科学討論会
    • Place of Presentation
      東京
    • Related Report
      2013 Final Research Report
  • [Presentation] 相対論的分子軌道法における負エネルギースピノールの効果2012

    • Author(s)
      井上頌基、渡邉祥弘、中野晴之
    • Organizer
      分子科学討論会
    • Place of Presentation
      東京
    • Related Report
      2012 Research-status Report
  • [Presentation] ORMAS-MCSCFに基づく相対論的多参照摂動法の開発2012

    • Author(s)
      鈴木聡、渡邉祥弘、中野晴之
    • Organizer
      分子科学討論会
    • Place of Presentation
      東京
    • Related Report
      2012 Research-status Report
  • [Presentation] RISM-SCF法によるメロシアニン類の励起スペクトルに対する溶媒効果と溶媒和構造2012

    • Author(s)
      田中佑一、吉田紀生、中野晴之
    • Organizer
      分子科学討論会
    • Place of Presentation
      東京
    • Related Report
      2012 Research-status Report
  • [Presentation] 多参照摂動法と原子価結合法によるシラベンゼン類の励起状態の解析2012

    • Author(s)
      二宮幸浩、中垣雅之、川島雪生、中野晴之
    • Organizer
      分子科学討論会
    • Place of Presentation
      東京
    • Related Report
      2012 Research-status Report
  • [Presentation] no-virtual-pair 近似による希ガス原子の相対論的電子相関エネルギーへの影響2011

    • Author(s)
      渡邉祥弘, 井上頌基, 戎崎遼, 中野晴之
    • Organizer
      第5回分子科学討論会
    • Place of Presentation
      岡山
    • Related Report
      2013 Final Research Report
  • [Presentation] Four-component relativistic multireference perturbation theory2011

    • Author(s)
      R. Ebisuzaki, S. Suzuki, Y. Kawashima, Y. Watanabe, H. Nakano
    • Organizer
      7th Congress of the International Society for Theoretical Chemical Physics (ISTCP-VII)
    • Place of Presentation
      Tokyo
    • Related Report
      2013 Final Research Report
  • [Presentation] Four-component relativistic multireference perturbation theory2011

    • Author(s)
      H. Nakano
    • Organizer
      7th Congress of the International Society for Theoretical Chemical Physics (ISTCP-VII)(招待講演)
    • Place of Presentation
      Tokyo, Japan
    • Related Report
      2011 Research-status Report
  • [Book] 基礎化学結合論2013

    • Author(s)
      中野晴之・原田賢介・大橋和彦・寺嵜亨・関谷博
    • Total Pages
      120
    • Publisher
      学術図書出版社
    • Related Report
      2013 Annual Research Report
  • [Remarks] ホームページ

    • URL

      http://ccl.scc.kyushu-u.ac.jp/

    • Related Report
      2013 Final Research Report

URL: 

Published: 2011-08-05   Modified: 2019-07-29  

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