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Vibrational Frequency Shifts In Dense Molecular Fluids, Richard Alan Lesar

Richard Alan Lesar

A theory is presented for calculating the bond length and vibrational frequency shifts in dense molecular fluids. We combine equation‐of‐state calculations based on the effective spherical potentials of Shaw, Johnson, and co‐workers with a simple model for the interactions of a molecule with the surrounding fluid. The repulsive interactions are approximated with the hard‐sphere model of Schweizer and Chandler. We extend their model by including an improved treatment of the long‐range attractive interactions and the centrifugal forces. We apply this model to fluid nitrogen and compare with static and shock wave experimental frequency shifts, as well as computer simulation data, …