Molecular Double-Bond Covalent Radii for Elements Li-E112

被引:757
作者
Pyykko, Pekka [1 ]
Atsumi, Michiko [1 ]
机构
[1] Univ Helsinki, Dept Chem, Helsinki 00014, Finland
基金
日本学术振兴会;
关键词
ab initio calculations; covalent radii; double bonds; heavy metals; INFRARED-SPECTRUM; FISCHER CARBENES; MULTIPLE BONDS; BI ISOMERS; COMPLEXES; HF; SYSTEMS; ATOMS; APPROXIMATION; REACTIVITY;
D O I
10.1002/chem.200901472
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
The previous systems of triple-bond and single-bond self-consistent, additive covalent radii, R(AB) = r(A) + r(B), are completed with a fit for sigma(2)pi(2) double-bonds. The primary bond lengths, R, are taken from experimental or theoretical data corresponding to chosen group valencies. All r(E) values are obtained from the same, self-consistent fit. Many of the calculated primary dat came from E=CH2 and H-E=CH2 models. Homonuclear LE=EL, formaldehyde-type Group 14-Group 16 and open-shell, X-3 Sigma Group-16 dimer data are included. The standard deviation for the 316 included data points is 3 pm.
引用
收藏
页码:12770 / 12779
页数:10
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