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Calculated High‐Pressure Properties Of Solid Acetylene And Possible Polymerization Paths, Richard Alan Lesar
Calculated High‐Pressure Properties Of Solid Acetylene And Possible Polymerization Paths, Richard Alan Lesar
Richard Alan Lesar
Results of theoretical calculations at 0 K on the two known structures of solid acetylene using the modified Gordon–Kim plus damped dispersion model are reported. The lattice energy of the low temperature C m c astructure is compared to that of the high temperature P a3 structure at zero pressure and found to be slightly less stable, though a very small pressure (about 0.25 kbar) stabilizes the C m c astructure relative to the P a3 structure. Agreement between the experimental structure and energy for the C m c astructure and our present results is good. Structural properties of the …
Vibrational Frequency Shifts In Dense Molecular Fluids, Richard Alan Lesar
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, …