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超楕円面と曲座標補間法を用いる反応径路の完全探索

Research Project

Project/Area Number 04J03428
Research Category

Grant-in-Aid for JSPS Fellows

Allocation TypeSingle-year Grants
Section国内
Research Field Physical chemistry
Research InstitutionTohoku University

Principal Investigator

前田 理  東北大学, 大学院理学研究科, 特別研究員(DC1)

Project Period (FY) 2004 – 2006
Project Status Completed (Fiscal Year 2006)
Budget Amount *help
¥2,800,000 (Direct Cost: ¥2,800,000)
Fiscal Year 2006: ¥900,000 (Direct Cost: ¥900,000)
Fiscal Year 2005: ¥900,000 (Direct Cost: ¥900,000)
Fiscal Year 2004: ¥1,000,000 (Direct Cost: ¥1,000,000)
Keywordsポテンシャルエネルギー曲面 / 反応経路 / 遷移状態 / 平衡構造 / 超球面探索法 / 化学反応経路 / 遷移構造 / 振動分光 / 安定構造 / グリシン
Research Abstract

分子やクラスターの平衡構造(EQ)は、ポテンシャル面(PES)上のエネルギー極小点に相当し、EQ同士(異性体同士)は、遷移状態(TS)を経由する反応経路のネットワークで結ばれている。従って、構造および反応は、量子化学計算に基づくPES上のEQとTSを系統探索することによって解析または予測することができる。EQとTSは反応経路で結ばれているため、反応経路ネットワークを辿って探索するのが最も効率が良いと考えられるが、EQからTSへと反応経路に沿ってPESを上る手法が存在しなかったため、これらの自動的な系統探索には膨大な計算時間が必要であった。本研究ではこの問題を解決し、反応経路ネットワークを辿って自動的な系統探索を行うことのできる計算プログラムの開発に成功した。前年度までは、10原子程度までの系のPESの全面探索を報告してきたが、今年度は、20〜30原子程度からなるクラスターへの応用を進めた。炭素クラスターへの応用においては、二十量体について、大環状構造とフラーレン構造の問の多段階経路を明らかにし、その経路上のエネルギープロファイルの特徴から、レーザー蒸発法などの高温条件で二十量体を生成したときに、フラーレン構造ができにくい原因について新解釈を示すことができた。水八量体への応用では、本手法で得られた膨大な数の局所平衡構造の情報を用いた熱力学シミュレーションを行い、水八量体の構造転移温度を得た。既存の方法では、効率よくEQを探索することができなかったため、転移温度については簡便なモデルポテンシャルを用いた解析しか行えなかったが、本手法は非常に効率よく探索できるため、高精度な量子化学計算に基づく転移温度を得ることができた。一方、本手法は簡便なモデルポテンシャルが利用できない複雑な水素結合クラスターへも応用できるため、水素結合系の構造解明において非常に有用であると考えられる。

Report

(3 results)
  • 2006 Annual Research Report
  • 2005 Annual Research Report
  • 2004 Annual Research Report
  • Research Products

    (17 results)

All 2007 2006 2005 2004

All Journal Article (17 results)

  • [Journal Article] Structures of Water Octamers (H_2O)_8 : Exploration on Ab Initio Potential Energy Surfaces by the Scaled Hypersphere Search Method2007

    • Author(s)
      S.Maeda, et al.
    • Journal Title

      Journal of Physical Chemistry A 111(印刷中)

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Insight into Global Reaction Mechanism of [C_2, H_4, O] System from ab initio Calculations by the Scaled Hypersphere Search Method2007

    • Author(s)
      X.Yang, et al.
    • Journal Title

      Journal of Physical Chemistry A 111(印刷中)

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Generation Mechanisms of Amino Acids in the Interstellar Space via Reactions between Closed-Shell Species : Significance of Higher Energy Isomers in Molecular Evolution2006

    • Author(s)
      S.Maeda, et al.
    • Journal Title

      Astrophysical Journal 640

      Pages: 823-828

    • Related Report
      2006 Annual Research Report 2005 Annual Research Report
  • [Journal Article] D-L conversion Pathways between Optical Isomers of Alanine : Applications of the Scaled Hypersphere Search Method to Exploring Unknown Reaction Routes in a Chiral System2006

    • Author(s)
      K.Ohno, et al.
    • Journal Title

      Chemistry Letters 35

      Pages: 492-493

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Conversion Pathways between a Fullerene and a Ring among C_<20> Clusters by a Sphere Contracting Walk Method : Remarkable Difference in Local Potential Energy Landscapes around the Fullerene and the Ring2006

    • Author(s)
      S.Maeda, et al.
    • Journal Title

      The Journal of Chemical Physics 124

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Global Reaction Route Mapping on Potential Energy Surfaces of Formaldehyde. Formic Acid, and their Metal Substituted Analogues2006

    • Author(s)
      K.Ohno, et al.
    • Journal Title

      Journal of Physical Chemistry A 110

      Pages: 8933-8941

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Global Analysis of Reaction Pathways on the Potential Energy Surface of Cyanoacetylene by the Scaled Hypersphere Search Method2006

    • Author(s)
      X.Yang, et al.
    • Journal Title

      Chemical Physics Letters 418

      Pages: 204-212

    • Related Report
      2005 Annual Research Report
  • [Journal Article] Conversion Pathways between a Fullerene and a Ring among C_<20> Clusters by a Sphere Contracting Walk Method : Remarkable Difference in Local Potential Energy Landscapes around the Fullerene and the Ring2006

    • Author(s)
      S.Maeda, et al.
    • Journal Title

      The Journal of Chemical Physics

    • Related Report
      2005 Annual Research Report
  • [Journal Article] Global mapping of equilibrium and transition structures on potential energy surfaces by the scaled hypersphere search method : Applications to ab initio surfaces of formaldehyde and propyne molecules2005

    • Author(s)
      S.Maeda, et al.
    • Journal Title

      The Journal of Physical Chemistry A 109

      Pages: 5742-5753

    • Related Report
      2005 Annual Research Report
  • [Journal Article] Global Investigation on Potential Energy Surface of CH_3CN : Application of the Scaled Hypersphere Search Method2005

    • Author(s)
      X.Yang, et al.
    • Journal Title

      The Journal of Physical Chemistry A 109

      Pages: 7319-7328

    • Related Report
      2005 Annual Research Report
  • [Journal Article] A scaled hypersphere interpolation technique for efficient construction of multidimensional potential energy surfaces2005

    • Author(s)
      S.Maeda, et al.
    • Journal Title

      Chemical Physics Letters 414

      Pages: 265-270

    • Related Report
      2005 Annual Research Report
  • [Journal Article] Two-dimensional Penning ionization electron spectroscopic study on outer characteristics of molecules2005

    • Author(s)
      K.Ohno, M.Yamazaki, S.Maeda, N.Kishimoto
    • Journal Title

      Journal of Electron Spectroscopy and Related Phenomena 142

      Pages: 283-293

    • Related Report
      2004 Annual Research Report
  • [Journal Article] A new approach for finding a transition state connecting a reactant and a product without initial guess : applications of the scaled hypersphere search method to isomerization reactions of HCN, (H_2O)_2, and alanine dipeptide2005

    • Author(s)
      S.Maeda, K.Ohno
    • Journal Title

      Chemical Physics Letters 404

      Pages: 95-99

    • Related Report
      2004 Annual Research Report
  • [Journal Article] Penning ionization electron spectroscopy of C_6H_6 by collision with He^*(2^3S) metastable atoms and classical trajectory calculations : Optimization of ab initio model potentials2005

    • Author(s)
      M.Yamazaki, S.Maeda, N.Kishimoto, K.Ohno
    • Journal Title

      The Journal of Chemical Physics 122

      Pages: 44303-44303

    • Related Report
      2004 Annual Research Report
  • [Journal Article] Determination of outer shape of molecular orbitals based on two-dimensional Penning ionization electron spectroscopy for N_2 and CO by He^*2^3S2004

    • Author(s)
      M.Yamazaki, S.Maeda, K.Ohno
    • Journal Title

      Chemical Physics Letters 391

      Pages: 366-373

    • Related Report
      2004 Annual Research Report
  • [Journal Article] Ab initio Studies on Synthetic Routes of Glycine from Simple Molecules via Ammonolysis of Acetolactone : Applications of the Scaled Hypersphere Search Method2004

    • Author(s)
      S.Maeda, K.Ohno
    • Journal Title

      Chemistry Letters 33

      Pages: 1372-1373

    • Related Report
      2004 Annual Research Report
  • [Journal Article] No activation barrier synthetic route of glycine from simple molecules (NH_3, CH_2 and CO_2) via carboxylation of ammonium ylide : a theoretical study by the scaled hypersphere search method2004

    • Author(s)
      S.Maeda, K.Ohno
    • Journal Title

      Chemical Physics Letters 398

      Pages: 240-244

    • Related Report
      2004 Annual Research Report

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Published: 2004-04-01   Modified: 2024-03-26  

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