摘要
原子特征参数 (δ′i)被定义为 :δ′i =Zi·Xpi2 · (ni- 1) - 1.由δ′i 建构无机分子的连接性指数 ( mL) ,其中 :0 L =Σ(δi′) 0 .5,1L =Σ(δi′·δj′) 0 .5.( 0 L) 2 与 33种过渡元素卤化物的ΔfH 的 R 为 0 .9692 ,( 1L) 0 .5与 2 0种碱金属卤化物的ln( 1/ U)的R 为 0 .994 8。
The atomic characteristic parameter δ ′ i is defined as : δ ′ i=Z i·X 2 pi ·(n i-1)-1 in this paper. The molecular connectivity indexes ( mL) are set up by δ i. Among them the formulas are 0?L =Σ(δ ′ i) 0.5 and 1?L =Σ(δ ′ i·δ ′ j) 0.5 respectively. The correlation coefficients between 0?L 2 and Δ f H of 33 transitional element halides, ( 0?L) 0.5 and ln(1/U) of 20 alkali metal halides are 0.969?2 , 0.994?8 respectively. Their correlativities are more ideal than those of the literature methods. It has been demonstrated that the method possesses the advantages of easy computation, clear physical significance and convenient application.
出处
《福州大学学报(自然科学版)》
CAS
CSCD
2000年第4期81-85,共5页
Journal of Fuzhou University(Natural Science Edition)