Molecular dynamics simulation of direct laboratory frame cross correlations in spherical, platehyphen;like, and rodhyphen;like molecules

摘要

Direct laboratory frame cross correlation functions (ccfs) are reported for the spherical top sulfur hexafluoride, and the symmetric tops, methyl hexahyphen;trihyphen;yne, hexafluorobenzene, and benzene. The direct correlations appear between the molecular dipole moment and the molecular centerhyphen;ofhyphen;mass velocity. The simulation provides the time dependence of the correlation functions for all four molecules. A simple theory for the computer simulation results is given, based on linked Langevin equations.