Analysis of the concerted effects of electrons and molecular motions in the response of hydrogen-bonding liquid systems to terahertz radiation

• Project/Area Number: 25410008
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Multi-year Fund
• Section: 一般
• Research Field: Physical chemistry
• Research Institution: Shizuoka University
• Principal Investigator: TORII Hajime 静岡大学, 教育学部, 教授 (80242098)
• Project Period (FY): 2013-04-01 – 2017-03-31
• Project Status: Completed (Fiscal Year 2016)
• Budget Amount: ¥5,070,000 (Direct Cost: ¥3,900,000、Indirect Cost: ¥1,170,000); Fiscal Year 2015: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000); Fiscal Year 2014: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000); Fiscal Year 2013: ¥2,470,000 (Direct Cost: ¥1,900,000、Indirect Cost: ¥570,000)
• Keywords: 水素結合 / テラヘルツ / 強度 / 協奏的効果 / 理論

Outline of Final Research Achievements

To construct the theoretical basis for deriving the meaning of the observed terahertz (far-infrared) spectral signals, I have developed a molecular dynamics-based spectral simulation method that can simultaneously incorporate the effects of the electron population transfer through hydrogen bonds and the hydrogen-bond defects and dynamical modulations in liquids. The factors determining the temperature dependence of the spectral profiles and the nature of the effects of the potential functions used in molecular dynamics on the calculated results have also been clarified.

Research Products

• [Journal Article] Roles of the scalar and vector components of the solvation effects on the vibrational properties of hydrogen- or halogen-bond accepting stretching modes (2016)
  • Author(s): H. Torii and S. Noge
  • Journal Title: Phys. Chem. Chem. Phys. Volume: 18 Issue: 15 Pages: 10081-10096
  • DOI: 10.1039/c5cp08008h
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Simulations of the THz Spectrum of Liquid Water Incorporating the Effects of Intermolecular Charge Fluxes through Hydrogen Bonds (2015)
  • Author(s): H. Torii
  • Journal Title: AIP Conference Proceedings Volume: 1702 Pages: 090043-090043
  • DOI: 10.1063/1.4938851
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Electronic structural basis for the atomic partial charges of planar molecular systems derived from out-of-plane dipole derivatives (2015)
  • Author(s): H. Torii
  • Journal Title: J. Phys. Chem. A Volume: 119 Issue: 13 Pages: 3277-3284
  • DOI: 10.1021/jp512884g
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Delocalized electrons in infrared intensities (2014)
  • Author(s): H. Torii
  • Journal Title: J. Mol. Struct. Volume: 1056-1057 Pages: 84-96
  • DOI: 10.1016/j.molstruc.2013.09.050
  • Peer Reviewed
• [Journal Article] Cooperative contributions of the intermolecular charge fluxes and intramolecular polarizations in the far-infrared spectral intensities of liquid water (2014)
  • Author(s): H. Torii
  • Journal Title: J. Chem. Theory Comput. Volume: 10 Issue: 3 Pages: 1219-1227
  • DOI: 10.1021/ct4011147
  • Peer Reviewed
• [Presentation] 低障壁水素結合とプロトン共役電子移動における電子の挙動と赤外強度に関する面外双極子微分を用いた解析 (2016)
  • Author(s): 鳥居 肇
  • Organizer: 日本化学会第96春季年会
  • Place of Presentation: 同志社大学（京田辺市）
  • Year and Date: 2016-03-27
• [Presentation] 液体における水の回転由来のテラヘルツ強度と水素結合構造の関係の解析 (2015)
  • Author(s): 鳥居 肇
  • Organizer: 第38回溶液化学シンポジウム
  • Place of Presentation: 高知市文化プラザかるぽーと（高知市）
  • Year and Date: 2015-10-21
• [Presentation] Theoretical Study on the Intensity Generation Mechanisms of the Terahertz Spectrum of Liquid Water (2015)
  • Author(s): H. Torii
  • Organizer: Inter-Academia 2015
  • Place of Presentation: Act City Hamamatsu (Hamamatsu)
  • Year and Date: 2015-09-28
  • Int'l Joint Research
• [Presentation] A strategy for elucidating the mechanism of solvation-induced frequency shifts of vibrational modes (2015)
  • Author(s): H. Torii
  • Organizer: EMLG/JMLG Annual Meeting 2015
  • Place of Presentation: University of Rostock (Rostock, Germany)
  • Year and Date: 2015-09-08
  • Int'l Joint Research
• [Presentation] Simulations of the THz spectrum of liquid water incorporating the effects of intermolecular charge fluxes through hydrogen bonds (2015)
  • Author(s): H. Torii
  • Organizer: Computational Chemistry Symposium, in the 11th International Conference of Computational Methods in Sciences and Engineering (ICCMSE 2015)
  • Place of Presentation: Metropolitan Hotel (Athens)
  • Year and Date: 2015-03-21
  • Invited
• [Presentation] Intermolecular charge transfer through hydrogen bonds and the resulting dipole moments evaluated with various methods (2014)
  • Author(s): H. Torii
  • Organizer: EMLG/JMLG Annual Meeting 2014
  • Place of Presentation: Universita degli Studi Roma Tre (Rome, Italy)
  • Year and Date: 2014-09-08
• [Presentation] 平面分子の面外双極子微分から導出される原子部分電荷に関わる電子密度解析 (2014)
  • Author(s): 鳥居 肇
  • Organizer: 第17回理論化学討論会
  • Place of Presentation: 名古屋大学（名古屋市）
  • Year and Date: 2014-05-24
• [Presentation] Theoretical Approach to the Intensity Generation Mechanisms of the Terahertz Spectrum of Liquid Water (2014)
  • Author(s): H. Torii
  • Organizer: 5th International THz-Bio Workshop
  • Place of Presentation: Seoul National University (Seoul, Korea)
  • Year and Date: 2014-04-04
  • Invited
• [Presentation] Intermolecular electron density modulations and the terahertz spectral intensities of liquid water
  • Author(s): H. Torii
  • Organizer: 33rd International Conference on Solution Chemistry
  • Place of Presentation: Kyoto Terrsa（京都市）
• [Presentation] The role of delocalized electronic motions in infrared and terahertz intensities and related properties
  • Author(s): H. Torii
  • Organizer: Telluride SRC Workshop on Vibrational Dynamics
  • Place of Presentation: Telluride Intermediate School (Colorado, USA)
  • Invited
• [Presentation] Electron density modulations and the infrared intensities of some characteristic vibrational modes of the peptide group
  • Author(s): H. Torii
  • Organizer: 7th International Conference on Advanced Vibrational Spectroscopy
  • Place of Presentation: Kobe Convention Center（神戸市）
  • Invited
• [Presentation] Important role of the intermolecular electron density modulations in the terahertz spectral profiles of liquid water
  • Author(s): H. Torii
  • Organizer: 7th International Conference on Advanced Vibrational Spectroscopy
  • Place of Presentation: Kobe Convention Center（神戸市）
• [Presentation] Temperature dependence and potential function dependence of the terahertz spectral profiles of liquid water
  • Author(s): H. Torii
  • Organizer: EMLG/JMLG Annual Meeting 2013
  • Place of Presentation: University of Lille 1 (Lille, France)
• [Presentation] 水の遠赤外スペクトルの計算における温度依存性とポテンシャル関数依存性
  • Author(s): 鳥居 肇
  • Organizer: 第36回溶液化学シンポジウム
  • Place of Presentation: 北海道大学（札幌市）
• [Presentation] 理論的アプローチによる凝縮相系の振動スペクトルへの理解の深化
  • Author(s): 鳥居 肇
  • Organizer: 分光イノベーション研究会第２回シンポジウム
  • Place of Presentation: 大阪大学（豊中市）
  • Invited
• [Presentation] The Role of Delocalized Electrons in Infrared and Terahertz Intensities of Hydrogen- and Halogen-Bonding Systems
  • Author(s): H. Torii
  • Organizer: 5th JCS International Symposium on Theoretical Chemistry
  • Place of Presentation: Todai-ji Culture Center（奈良市）
  • Invited
• [Presentation] 水素結合系液体のテラヘルツスペクトル強度に関する理論的アプローチ
  • Author(s): 鳥居 肇
  • Organizer: 日本分光学会中部支部講演会
  • Place of Presentation: 静岡大学（浜松市）
  • Invited
• [Remarks] Torii Lab web page
  • URL: http://reve2.ed.shizuoka.ac.jp/
• [Remarks] Torii Lab web page
  • URL: http://reve2.ed.shizuoka.ac.jp/