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講演会

講演会. Prof. Marek J. Wojcik. Jagiellonian University, Poland. Spectroscopy of hydrogen bond - theoretical modeling of spectra and proton tunneling. 日時：平成 25 年 4 月 26 日 ( 金 )10 ： 30 ～ 11 ： 30 場所： 化学合同棟会議室・ 210 号室 連絡先： 森田 明弘 Tel:022-795- 7717. Abstract:

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講演会

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  1. 講演会 Prof. Marek J. Wojcik Jagiellonian University, Poland • Spectroscopy of hydrogen bond - theoretical modeling of spectra and proton tunneling. 日時：平成25年4月26日(金)10：30～11：30 場所：化学合同棟会議室・210号室 連絡先：森田 明弘Tel:022-795-7717

  2. Abstract: I will discuss theoretical model for vibrational spectra of hydrogen-bonded systems which considers adiabatic coupling between high and low-frequency modes in hydrogen bonds, linear and quadratic distortions of the potential energy for the low-frequency vibration in the excited state of the high-frequency vibration, resonance interactions between hydrogen bonds, Fermi resonance, and mechanical and electrical anharmonicities. Comparison between experimental and theoretical spectra will be presented for different hydrogen-bonded systems. Results of Car-Parrinello molecular dynamics used to calculate infrared spectra of crystalline imidazole will be also presented. Proton tunneling in tropolone will be described by two-dimensional model potentials fitted to quantum-mechanicalycalculated grids of energies, and used to reproduce experimental promotion of the tunneling by the excitation of the planar modes and suppression by excitation of the out-of-plane modes.

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