Ab initio calculation of the electronic structure and geometry of Ni(CH3)2
| Autor: | B. Roos, Helge Johansen |
|---|---|
| Rok vydání: | 2009 |
| Předmět: |
inorganic chemicals
Quantitative Biology::Biomolecules Bond strength Chemistry Ab initio Electronic structure Condensed Matter Physics Bond order Atomic and Molecular Physics and Optics Bond length Condensed Matter::Materials Science Crystallography Molecular geometry Atom Condensed Matter::Strongly Correlated Electrons Physics::Chemical Physics Physical and Theoretical Chemistry Sigma bond |
| Zdroj: | International Journal of Quantum Chemistry. 8:137-143 |
| ISSN: | 1097-461X 0020-7608 |
| DOI: | 10.1002/qua.560080817 |
| Popis: | Ab initio MO-SCF-LCAO calculations have been carried out for the high- and low-spin configurations of the Ni(CH3)2 complex. The nickel-to-carbon bond length, the bond angle at the nickel atom, and the bond strength have been investigated, and it has been concluded that transition metal-to-carbon sigma bonds are energetically strong but labile. |
| Databáze: | OpenAIRE |
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