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

2016 Fiscal Year Final Research Report

• 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
• 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.

Free Research Field

理論化学