Molecular Double‐Bond Covalent Radii for Elements Li–E112 |
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Authors: | Pekka Pyykkö Prof Michiko Atsumi Dr |
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Institution: | Department of Chemistry, University of Helsinki, P.O.B. 55 (A.I. Virtasen aukio 1), 00014 Helsinki (Finland), Fax: (+358)?9‐191‐50169 |
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Abstract: | 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 σ2π2 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 data came from E?CH2 and H? E?CH2 models. Homonuclear LE?EL, formaldehyde‐type Group 14–Group 16 and open‐shell, X 3 Σ Group‐16 dimer data are included. The standard deviation for the 316 included data points is 3 pm. |
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Keywords: | ab initio calculations covalent radii double bonds heavy metals |
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