Rotational phase transitions in molecular solids
Rotational phase transitions in molecular solids
复制标题
分子固体中的旋转相变
DOI：
10.1016/s0022-3697(71)80357-8
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发表时间：
1971
影响因子：
4
通讯作者：
M. Hoch
中科院分区：
文献类型：
--
作者：
D. S. Webster;M. Hoch
已获得固体环丙烷，环己烷和乙烷的相图至6千巴。在乙烷中发现了一种新的固相。结果进行了讨论的Pople-Karasz理论的旋转相变和分子固体的融合。为了使理论与实验更接近，对理论进行了修改，选择了中心（28，7）形式的分子间势，而不是Pople和Karasz使用的（12，6）形式。虽然在实验和理论相图的比较中有一些改进，但修正理论的其他热力学预测与观测相冲突。对Amzel和Becka最近提出的Pople-Karasz理论的修正也进行了讨论。
Phase diagrams to 6 kbar have been obtained for solid cyclopropane, cyclohexane, and ethane. A new solid phase has been found in ethane. The results are discussed in terms of the Pople-Karasz theory for rotational phase transitions and fusion of molecular solids. In an effort to bring the theory into closer agreement with experiment the theory has been modified by choosing a central (28,7) form for the intermolecular potential instead of the (12, 6) form used by Pople and Karasz. While there is some improvement in the comparison of experimental and theoretical phase diagrams the other thermodynamic predictions of the modified theory are in conflict with observations. The modification to the Pople-Karasz theory recently proposed by Amzel and Becka is also discussed.