固体化合物中阳离子的标准熵与原子参数的相关性研究

Correlativity Study on the Standard Entropies and Atomic Structure Parameter of Catiocs in Solid Compounds

基于统计热力学的配分函数,提出原子结构参数Qi=(ni-1)0.5·mβii,βi=0.075n-0.5i.Qi对基态原子及其简单离子实现唯一性表征,并与70种固体化合物中阳离子标准熵(Sθm)具有良好的相关性:Sθm=-13.8818+31.1548Qi,r=0.9949;引入mi的线性方程为:Sθm=-12.8366+30.2386Qi+0.0848mi,R=0.9959.它的估算值与文献值非常吻合.

Based on the partition function in statistical thermodynamics, atomic structure parameter (Qi = (ni-1)0.5·mβii, βi =0.075n-0.5i) is proposed. The Qi has good selectivity, and appears solivity for the ground state atoms and its simple ions. A linear regression equation between Qi and standard entropies of 70 cations in solid compounds is successfully built up by the least square method.Sθm=-13.8818+31.1548 Qi, r = 0.9949,The binary linear equation among Sθm, Qi and mi is drawn up:Sθm=-12.8366+30.2386 Qi +0.0848mi,R = 0.9959,The calculated values of Sθm basically tally with the experiment values. The parameters ni and mi are well known to a chemist, thus, it is very convenient to compute the standard entropies.