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Improved electron propagator method for multi-ionic states of molecule

Research Project

Project/Area Number 24550015
Research Category

Grant-in-Aid for Scientific Research (C)

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

Principal Investigator

IDA TOMONORI  金沢大学, 物質化学系, 准教授 (30345607)

Project Period (FY) 2012-04-01 – 2015-03-31
Project Status Completed (Fiscal Year 2014)
Budget Amount *help
¥4,160,000 (Direct Cost: ¥3,200,000、Indirect Cost: ¥960,000)
Fiscal Year 2014: ¥1,040,000 (Direct Cost: ¥800,000、Indirect Cost: ¥240,000)
Fiscal Year 2013: ¥1,560,000 (Direct Cost: ¥1,200,000、Indirect Cost: ¥360,000)
Fiscal Year 2012: ¥1,560,000 (Direct Cost: ¥1,200,000、Indirect Cost: ¥360,000)
Keywords電子伝播関数
Outline of Final Research Achievements

The recent advances in femtosecond laser technology has given us a lot of information of the molecular properties with multi-ionic states. This study will be to improve the two-electron propagator program, it is intended to study the C-C bonds automatic dissociation process on the double-ionic 1-chloro-2-bromoethane. As a result succeeded in improving the two-electron propagator program, it was found that the multi-ionic states of molecule were able to calculate more efficient than the conventional ADC(2) method and not inferior results. Although the program has been exploring the C-C bond dissociation process of the double-ionic 1-chloro-2-bromoethane with a simple dissociation process hardly exist, it was found to be necessary consideration of quantum effects such as the vibration-electron interaction of molecule.

Report

(4 results)
  • 2014 Annual Research Report   Final Research Report ( PDF )
  • 2013 Research-status Report
  • 2012 Research-status Report
  • Research Products

    (6 results)

All 2014 2013 2012 Other

All Journal Article (1 results) (of which Peer Reviewed: 1 results) Presentation (5 results) (of which Invited: 1 results)

  • [Journal Article] Improved Description of the Orbital Relaxation Effect by Practical Use of the Self-Energy2014

    • Author(s)
      M. Saitow, T. Ida, Y. Mochizuki
    • Journal Title

      International Journal of Quantum Chemistry

      Volume: 114 Issue: 9 Pages: 577-586

    • DOI

      10.1002/qua.24625

    • Related Report
      2013 Research-status Report
    • Peer Reviewed
  • [Presentation] 電子伝播関数法におけるスピンスケール補正2014

    • Author(s)
      井田朋智
    • Organizer
      分子科学若手夏の学校
    • Place of Presentation
      石川県志賀町
    • Year and Date
      2014-08-18 – 2014-08-22
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Presentation] 電子伝播関数法におけるスピンスケール補正2013

    • Author(s)
      井田 朋智
    • Organizer
      第16回理論化学討論会
    • Place of Presentation
      福岡県福岡市
    • Related Report
      2013 Research-status Report
  • [Presentation] 量子波束ダイナミクスによるイミダゾール間のプロトン移動シミュレーション2012

    • Author(s)
      堀 優太,井田 朋智,水野 元博
    • Organizer
      分子科学討論会
    • Place of Presentation
      東京大学
    • Related Report
      2012 Research-status Report
  • [Presentation] 2化イオン状態の1-ブロモ-2-クロロエタンにおけるC-C結合解離過程の理論的研究

    • Author(s)
      谷内 成太、堀 優太、井田 朋智
    • Organizer
      平成25年度北陸地区化学会
    • Place of Presentation
      石川県能美市
    • Related Report
      2013 Research-status Report
  • [Presentation] 1 電子Green 関数におけるSCS 近似の可能性

    • Author(s)
      島田 咲彩、井田 朋智
    • Organizer
      北陸地区化学会
    • Place of Presentation
      福井大学
    • Related Report
      2012 Research-status Report

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Published: 2013-05-31   Modified: 2019-07-29  

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