Molecular Double-Bond Covalent Radii for Elements Li-E112

被引：758

作者：

Pyykko, Pekka ^{[1
]}

Atsumi, Michiko ^{[1
]}

机构：

[1] Univ Helsinki, Dept Chem, Helsinki 00014, Finland

来源：

CHEMISTRY-A EUROPEAN JOURNAL | 2009年 / 15卷 / 46期

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

页码：12770 / 12779

页数：10

共 93 条

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