화학공학소재연구정보센터
Journal of Physical Chemistry B, Vol.109, No.14, 6879-6883, 2005
A mode-coupling theory of vibrational line broadening in near-critical fluids
We present a fully microscopic mode-coupling theory of near-critical line broadening. All the structural and dynamical input required by the theory is calculated directly from intermolecular potentials. We compute vibrational frequency time-correlation functions and line shapes as the critical point is approached along both the critical isochore and the liquid-gas coexistence curve. Theory is shown to be in good agreement with simulation.