Adjacent DIM isoelectronic molecules and chemical similarity among triatomics

被引:9
作者
Cavanaugh, R [1 ]
Marsa, R [1 ]
Robertson, J [1 ]
Hefferlin, R [1 ]
机构
[1] SO COLL,DEPT PHYS,COLLEGEDALE,TN 37315
关键词
chemical similarity; diatomics in molecules theory; triatomic molecules;
D O I
10.1016/0022-2860(96)09255-1
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Isoelectronic molecules and isovalent molecules commonly have chemical similarity. This paper adds a third distribution of molecules and demonstrates that it exhibits chemical similarity in the case of linear/bent triatomics: the similarities of same-period triatomics which have equal C-1 + 2C(2) + C-3 = g(C), where C-i is the number of valence electrons of atom i and where i = 2 is the middle atom. It is shown, by graphical and statistical analyses of critically analyzed data for several observables of main-group molecules, that molecules with constant g(C) are at least as similar as isoelectronic molecules and are vastly more similar than are molecules chosen at random. It is suggested that since g(C) can be written additively as (C-1 + C-2) + (C-2 + C-3), a theoretical basis for the new tool might be constructed using a ''diatomics-in-molecules'' (DIM) or similar theory in which the 1-3 bond is ignored. The generalization to molecules with more than three atoms is presented.
引用
收藏
页码:137 / 145
页数:9
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