Instantaneous normal mode analysis of Morse liquids

摘要: Instantaneous normal mode (INM) analysis of a set bulk Morse systems is performed to monitor the changes in curvature distribution that occur as result changing range and potential. The liquids are bound by pair potentials, Vα(r)=e[e−α(1−(r/re))−1]2−e, share common well-depth, e, equilibrium distance, re, but possess different values parameter, α, which inversely correlated with softness INM used index potential energy surface take place parameter varied shown provide considerable insights into accompanying dynamical changes. For example, fraction imaginary frequency modes, therefore diffusivity, expected rise increasing temperature decreasing range. In contrast, Einstein frequency, measure effective well t...