摘要
Based on the partition function in statistical thermodynamics, atomic partit ion parameter fi =lg[(ni－1)0.5·Ar,i] is introduced in this paper. The fi has demonstrated good unitarity for all the ground state ato ms, and excellent correlativity with the standard entropies (,J·mol－1·K －1) of 70 cations in solid compounds: = －10.247＋27.508 fi , r=0.996. A satisfactory curve equation is developed as follows: =6.229＋13.257 fi1.5, r= 0.999. On the basis of adjacency matrices and fi , a novel partition connectivit y index is developed for the study on the standard entropies of 64 S block compo unds. The linear regression equation is set up by the least square method: =－3 9.416＋33.9610H, r=0.985. The binary linear equation among and 0H, nM (princip al quantum number of the ground state atoms for S block) is drawn up: =－21.591 ＋32.0720H－31.013nM－1, R=0.990. The calculated values of basically tally w ith the experiment values. fi and 0H demonstrate that the method possesses the a dvantage of easy computation and clear physical significance.
Based on the partition function in statistical thermodynamics, atomic partition parameter f(i) = lg[ (n(i) - 1)(0.5) . A(r, i)] is introduced in this paper. The f(i) has demonstrated good unitarity for all the ground state atoms, and excellent correlativity with the standard entropies (S-m(circle minus), J . mol(-1) . K-1) of 70 cations in solid compounds: S-m(circle minus) = -10.247 + 27.508 f(i), r = 0.996. A satisfactory curve equation is developed as follows: S-m(circle minus) = 6.229 + 13.257 f(i)(1.5), r = 0.999. On the basis of adjacency matrices and f(i), a novel partition connectivity index is developed for the study on the standard entropies of 64 S block compounds. The linear regression equation is set up by the least square method: S-m(circle minus) = -39.416 + 33.961(0) H, r = 0.985. The binary linear equation among S-m(circle minus) and (0) H, n(N), (principal quantum number of the ground state atoms for S block) is drawn up: S-m(circle minus) = -21.591 + 32.072(0) H 31.013 nM(-1), R = 0. 990. The calculated values of S-m(circle minus) basically tally with the experiment values. f(i) and (0) H demonstrate that the method possesses the advantage of easy computation and clear physical significance.
出处
《无机化学学报》
SCIE
CAS
CSCD
北大核心
2002年第8期792-796,共5页
Chinese Journal of Inorganic Chemistry
基金
江苏省"青蓝工程"资助项目
关键词
配分连接性指数
配分函数
原子配分参数
阳离子
S区化合物
标准熵
构效关系
统计热力学
partition function
atomic partition parameter
connectivity index
cation
S block compound
standard entropy
quantitative structure-property relationship (QSPR)
