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4次元の量子化学とその可視化

Research Project

Project/Area Number 10874080
Research Category

Grant-in-Aid for Exploratory Research

Allocation TypeSingle-year Grants
Research Field Physical chemistry
Research InstitutionSaitama University

Principal Investigator

時田 澄男  埼玉大学, 工学部, 教授 (20008866)

Co-Investigator(Kenkyū-buntansha) 川橋 正昭  埼玉大学, 工学部, 教授 (70008853)
細矢 治夫 (細谷 治夫)  お茶の水女子大学, 理学部, 教授 (10017204)
Project Period (FY) 1998 – 1999
Project Status Completed (Fiscal Year 1999)
Budget Amount *help
¥2,100,000 (Direct Cost: ¥2,100,000)
Fiscal Year 1999: ¥600,000 (Direct Cost: ¥600,000)
Fiscal Year 1998: ¥1,500,000 (Direct Cost: ¥1,500,000)
Keywords4次元量子化学 / オービタル / 原子軌道 / 角部分 / 可視化 / アニメーション / インターネット / 等値曲面 / 等高線図 / 力学的振動
Research Abstract

量子化学において重要とされているオービタルの可視化に関連して以下の研究を行った.
(a)4次元のオービタルの可視化に関する研究
3次元のオービタル(原子軌道)の角部分を可視死する方法として,極座標で表される数式をデカルト座標系に変換した後,等値曲面表示を行う方法を開発した,この方法は搬用性が高いため,4次元のオービタルの可視化に応用しうることを明らかにした.
(b)オービタルの可視化におけるアニメーション技法の研究
QTVRと略称される市販ソフトウェアをオービタルの可視化にはじめて適用し,簡単な操作で軌道イメージを把握するアニメーションが作成できることを明らかにした.
(c)アニメーション技術の教育効果の検討
アニメーションまたは静止画が,オービタルの数式の理解にどのように役立つかを,実際の授業において,無作為抽出した2つのグループで比較した.その結果,アニメーションの利用が数式の理解において著しい効果を示すことが明らかとなった.
以上の成果はインターネット上で公開するとともに,学術論文としてとりまとめた.

Report

(2 results)
  • 1999 Annual Research Report
  • 1998 Annual Research Report
  • Research Products

    (27 results)

All Other

All Publications (27 results)

  • [Publications] Y. Kubo, Y. Murai, J. Yamanaka, S.Tokita, Y. Ishimaru: "A New Biphenyl-20-crown-6-derived Zinc(II) Porphyrin Dimer with a Potentially Heterotropic Allostery"Tetrahedron Lett.. 40. 6019-6023 (1999)

    • Related Report
      1999 Annual Research Report
  • [Publications] M. Yanagita, S. Kanda, K. Ito, S. Tokita: "The Relationship between the Steric Hindrance and Absorption Spectrum of Fluoran Dyes. Part I"Mol. Cryst. Liq. Cryst.. 327. 49-52 (1999)

    • Related Report
      1999 Annual Research Report
  • [Publications] M. Yanagita, S. Kanda, K. S. Tokita: "The Relationship between the Steric Hindrance and Absorption Spectrum of Fluoran Dyes. Part II"Mol. Cryst. Liq. Cryst.. 327. 53-56 (1999)

    • Related Report
      1999 Annual Research Report
  • [Publications] 時田澄男,杉山孝雄,近藤智嗣,菊川 健: "QTVR(Quick Time Virtual Reality)を用いた水素原子の原子軌道の動画表示"J. Chem. Software. 5. 129-136 (1999)

    • Related Report
      1999 Annual Research Report
  • [Publications] Y. Kubo, S. Obara, S. Tokita: "Effective Signal Control (off-on-off Action) by Metal Ionic Inputs on a New Chromoionophore-based Calix[4]crown"J. Chem. Soc., Chem. Commun.. 1999. 2399-2400 (1999)

    • Related Report
      1999 Annual Research Report
  • [Publications] K. Hiruta, S. Tokita, T. Tachikawa, K. Nishimoto: "Precise PPP Molecular Orbital Calculations of Excitation Energies of Polycyclic Aromatic Hydrocarbons. Part 5. Spectroactive Portion of Fluoranthene Derivatives"Dyes Pigm.. 44. 123-129 (2000)

    • Related Report
      1999 Annual Research Report
  • [Publications] T. Tachikawa, K. Hiruta, S. Tokita, K. Nishimoto: "Utilization of the Spectrochemical Softness Parameter Evaluated on the Absolute Hardness to the PPP Molecular Orbital Calculations of the Absorption Maxima of the Substituted Anthraquinones"Nonlinear Optics. (in press). (2000)

    • Related Report
      1999 Annual Research Report
  • [Publications] H. Ishihara, K. Hiruta, F. Noguchi, T. Tachikawa, S. Tokita, I. Iwamoto, K. Nishimoto: "PPP MO Calculations of Absorption Maxima for Diarylpolyenes Using New-γ"Nonlinear Optics. (in press). (2000)

    • Related Report
      1999 Annual Research Report
  • [Publications] F. Noguchi, N.Hanaoka, K.Hiruta, T.Tachikawa, S. Tokita, K. Nishimoto: "MS-Windows Application for a PPP-Calculation Using the Novel Two-Center Electron Repulsion Integral"Mol. Cryst. Liq. Cryst.. (in press). (2000)

    • Related Report
      1999 Annual Research Report
  • [Publications] T. Tachikawa, K. Hiruta, S. Tokita, K. Nishimoto: "PPP Molecular Orbital Calculations of Tetramethyl Substituted Polyenyl Cations. Extraordinary Hyperconjugation of Methyl Substituents"Mol. Cryst. Liq. Cryst.. (in press). (2000)

    • Related Report
      1999 Annual Research Report
  • [Publications] S. Tokita, K. Nagahama, T. Watanabe: "Application of Photochromic Benzodixantheneendoperoxide to a Novel Dosimetry System"Mol. Cryst. Liq. Cryst.. (in press). (2000)

    • Related Report
      1999 Annual Research Report
  • [Publications] T. Watanabe, H. Nakahara, S. Tokita: "The Orientation Study on Langmuir-Blodgett Film of Benzodixanthene Analogue Having Alkyl Chain"Mol. Cryst. Liq. Cryst.. (in press). (2000)

    • Related Report
      1999 Annual Research Report
  • [Publications] Y. Kogo, S. Tokita, K. Nishimoto: "Molecular Orbital Calculation of Substituent Effects on Conformation of N-Benzylideneanilines"Nonlinear Optics. in press (2000)

    • Related Report
      1999 Annual Research Report
  • [Publications] 時田 澄男: "有機工業化学,染料および塗料工学"裳華房. 63-82 (1999)

    • Related Report
      1999 Annual Research Report
  • [Publications] 時田澄男,榊茂好著,時田ら編: "季刊化学総説,高精度分子設計と新素材開発,半経験的分子軌道法"学会出版センター (印刷中). (2000)

    • Related Report
      1999 Annual Research Report
  • [Publications] M.YANAGITA: "The Relationship between the Steric Hindrance and Absorption Spectrum of Fluoran Dyes.PartII." Mol.Cryst.Liq.Cryst.(in press). (1998)

    • Related Report
      1998 Annual Research Report
  • [Publications] M.YANAGITA: "The Relationship between the Steric Hindrance and Absorption Spectrum of Fluoran Dyes.PartI." Mol.Cryst.Liq.Cryst.(in press). (1998)

    • Related Report
      1998 Annual Research Report
  • [Publications] T.MITOMO: "The Reactions of Sulfilimines with TCNQ and Their Characteristic Charge-transfer Complexes as Products" Mol.Cryst.Liq.Cryst.312. 263-283 (1998)

    • Related Report
      1998 Annual Research Report
  • [Publications] T.TACHIKAWA: "PPP Calculation for Electronic Spectra of Cyanine Dyes" J.Japan Soc.Colour Material. 71. 481-487 (1998)

    • Related Report
      1998 Annual Research Report
  • [Publications] T.WATANABE: "Photochromic Properties of Benzodixanthene Analogues Having Alkyl Group and Their Langmuir-Blodgett Films" J.Photopoly.Sci.Technol.11. 41-46 (1998)

    • Related Report
      1998 Annual Research Report
  • [Publications] T.TACHIKAWA: "Synthesis of Novel Fluorescent Reagents with a Carbodiimide Moiety and Their Applications for DNA Probe" J.Photopoly.Sci.Technol.11. 19-22 (1998)

    • Related Report
      1998 Annual Research Report
  • [Publications] K.HIRUTA: "Precise PPP Molecular Orbital Calculations of Absorption Maxima of Quinones" Dyes and Pigments. 38. 165-172 (1998)

    • Related Report
      1998 Annual Research Report
  • [Publications] K.HIRUTA: "Precise PPP Molecular Orbital Calculations of Excitation Energies of Polycyclic Aromatic Hydocarbons Part 4.Evaluation of the Spectrochemical Softness Parameter Using the Dewar-type Resonance Energy" Dyes and Pigments. 36. 111-120 (1998)

    • Related Report
      1998 Annual Research Report
  • [Publications] M.YANAGITA: "New Fluoran Dyes Having a Phenylenediamine Moiety at the 6-Position of the Xanthene Ring" Dyes and Pigments. 36. 15-26 (1998)

    • Related Report
      1998 Annual Research Report
  • [Publications] T.TACHIKAWA: "Blue Light-Emitting Electroluminescent Devices with 2,9-Disubtituted 1,10-Phenanthrolines" Synthetic Metals. 91. 247-248 (1997)

    • Related Report
      1998 Annual Research Report
  • [Publications] 時田 澄男: "エレクトロニクス関連色素モーブ(Mauve)からエレクトロニクス用色素まで" 株式会社シーエムシー, (1998)

    • Related Report
      1998 Annual Research Report
  • [Publications] 時田 澄男: "有機色素材料の分子設計--光の吸収と放出の予測と分子軌道--" 株式会社テクノタイムズ社, (1998)

    • Related Report
      1998 Annual Research Report

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Published: 1998-04-01   Modified: 2016-04-21  

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