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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 …