Solvent induced shifts of fundamental vibrational frequency and first overtone of COÂ +Â Ar solution. Monte-Carlo simulation

CO/Ar solutions in composition range from 0.044 to 0.188 mol fraction of carbon monoxide have been simulated by Monte-Carlo calculation within NPT ensemble. The simulations have been carried out at different values of temperature and pressure. The intermolecular pair potentials depend on the CO vibrational quantum number v, which is vital for the solvent induced frequency shift calculations. The results of these calculations were compared with a few available data of spectroscopic measurements. An analysis of the contributions of different intermolecular interaction types to internal energy and CO vibrational red and blueshift is made. As it follows from simulation results there is a possibility to change the solvent induced shift from red to blue by solution composition variation.