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제117회 대한화학회 학술발표회, 총회 및 기기전시회 안내 Microscopic Theories on the Rotational Relaxation in Liquids

2016년 3월 15일 14시 12분 38초
PHYS1-4 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
목 14시 : 45분
물리화학 - 이론과 실험의 융합을 통한 물리화학 (How Theory Meets Experiment (in Physical Chemistry))
저자 및
부산대학교 나노소재공학과, Korea
The extended diffusion theory for the reorientational dynamics of a symmetric top molecule with internal rotation is developed. We express, by using the convolution theorem of the Laplace transform, the reorientational correlation time in terms of overall and internal free rotor correlation functions. The short-time dynamics of rotation in liquids was studied by using the instantaneous normal modes of liquids. The reorientational dynamics was cast into the form of an instantaneous generalized Langevin equation. We present fully molecular expressions for the instantaneous rotational friction and fluctuating torque felt by a solute. We examine how individual rotational quantum states relax in liquids, by considering the rates of discrete energy-level-to-energy-level transitions. For rotational quantum states that do preserve their free-rotor character in a liquid, we find that the transition rate between angular momentum states obeys a rotational Landau–Teller relation strikingly similar to the analogous expression for vibration. We formulate a theory for the rotational Raman spectrum of solutions by rewriting the conventional Kubo treatment. We show that the spectrum is an immediate consequence of the rotational friction felt by the solutes. On evaluating that friction via classical molecular dynamics, we find that the spectra should consist of well-resolved, homogeneously broadened lines, reflecting the picosecond-long dephasing times. The rotational Raman linewidths predicted for H 2 are nicely in accord with those computed by more involved nonadiabatic, mixed quantum-classical simulations.