An ab initio mo study of calcium and magnesium complexes with malonate and formate
β Scribed by A.T. Maynard; R.G. Hiskey; L.G. Pedersen; K.A. Koehler
- Book ID
- 119116246
- Publisher
- Elsevier Science
- Year
- 1985
- Tongue
- English
- Weight
- 602 KB
- Volume
- 124
- Category
- Article
- ISSN
- 0166-1280
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π SIMILAR VOLUMES
The charge-transfer complexes of 12 with the n-donors diethyl ether and diethyl sulfide were studied at the Hartree-Fock and MP2 levels. The structures were fully optimized using the 3-21G ( \* ) basis set as well as with effective core potentials. The calculations consistently yield a C2v structure
The bond Zen#hs and angles obtained by means of a 4-31G basis agee aith electron diffraction ddtd\_ The calculated Si-0-Si bending potenti& shoning a minimum for the linear xrangement. is discussed \\ith regard to avadsble experimental information. Calcutated dipole moments and ionization potenti&