화학공학소재연구정보센터
Chemical Physics Letters, Vol.330, No.3-4, 440-446, 2000
On the finite temperature red shift in Ar-12-HF: can isomerizations in clusters be observed by spectroscopy?
We carry out a set of classical canonical and Fourier path integral simulations to obtain the finite temperature red shift of Ar-12-HF. We obtain two approximate estimators for the red shift based on Monte Carlo methods. Our results show a pronounced dependence of the red shift on temperature and isomerizations. The quantum effects on the red shift are substantial even at relatively elevated temperatures.