Electronic structure of the cyanide anion
โ Scribed by Doggett, G.; McKendrick, A.
- Book ID
- 120083019
- Publisher
- The Royal Society of Chemistry
- Year
- 1970
- Weight
- 270 KB
- Category
- Article
- ISSN
- 0022-4944
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๐ SIMILAR VOLUMES
The electronic structure of the disilavinylidene ( HZSi = Si) -anion is investigated with the MC SCF CI and CEPA methods. In addition to the doublet ground state ( 2B2) with an electron affinity of 1.65 eV, an excited state (4A") is found which is still stable by about 0.6 eV. 'A, 'A\* \*B\* K(3a1)\
The planar cis conformer is calculated as lowest in energy but the trans is sufficiently close that both species may be present at room temperature. The difference in the peak absorption energy for the strong 1 'A'+2 'A' transition is calculated to be sufflciently large between the conformers to dis