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Calculated high‐pressure properties of solid acetylene and possible polymerization paths
Journal of Chemical Physics (1987)
  • Richard Alan Lesar, Los Alamos National Laboratory
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 C m c astructure were calculated to 100 kbar as well as the pressure dependence of the A g libron mode. A possible high‐pressure path for the polymerization of solid C m c a acetylene that would lead to a well‐ordered polymer was proposed, but calculations of C–C distances suggest that a more cross‐linked product would be favored.
  • crystal structure,
  • high pressure,
  • polymerization,
  • lattice theory,
  • polymer structure
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Copyright 1987 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
Citation Information
Richard Alan Lesar. "Calculated high‐pressure properties of solid acetylene and possible polymerization paths" Journal of Chemical Physics Vol. 86 (1987)
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