Static and dynamic properties of solid CO/sub 2/ at various temperatures and pressures
A constant pressure Monte Carlo formalism, lattice dynamics, and classical perturbation theory are used to calculate the thermal expansion, pressure--volume relation at room temperature, the temperature dependence of the zone center libron frequencies, and the pressure dependence of the three vibron modes of vibration, in solid CO/sub 2/ at pressures 0less than or equal topless than or equal to16 GPa and temperatures 0less than or equal toTless than or equal to300 K. The agreement with experiment is good. At room temperature the observed Pa3 phase is predicted for Pless than or equal to11 GPa, above which a transition occurs into an orthorhombic Cmca structure, with a volume change upon transition of ..delta..V = 0.4 cm/sup 3/ /mol. Calculated physical quantities in this phase are consistent with experiment.
- Research Organization:
- Physics Department, Colorado State University, Fort Collins, Colorado 80523
- OSTI ID:
- 6406540
- Journal Information:
- J. Chem. Phys.; (United States), Vol. 90:8
- Country of Publication:
- United States
- Language:
- English
Similar Records
Calculated high-pressure properties of solid acetylene and possible polymerization paths
High-pressure behavior of solid F/sub 2/ at low temperatures