The geometricsand stabiliticsof the Li-CO2 and Na--CO? tomplcxes arc calculated using the self-consistent-field Hartree-Fock method. The minimum energy, Czv strutures of G-CO2 ;Ind Nil-CO2 are found to bc stnblc, by 0.85 and 0.34 cV, respectively, with rcspcct to dissociation to CO2 + alkali atom.
An ab initio study of the structures and stabilities of the complexes of the bases N2O, CO2, and CO with the acids FH, H+, and Li+
β Scribed by Janet E. Del Bene; Michael J. Frisch
- Publisher
- John Wiley and Sons
- Year
- 2009
- Tongue
- English
- Weight
- 476 KB
- Volume
- 36
- Category
- Article
- ISSN
- 0020-7608
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π SIMILAR VOLUMES
A b inztio SCF calculations of the equilibrium geometries have been carried out on nine possible isomers of MHzN2, where M = C or Si, and compared with the results of MNDO calculations. The results for the carbon compounds are in good agreement with available experimental data, but in the case of th
The energy difference between the HzCN\*-N2 comples and its components, H2CN\* 2nd N2. has been ulculated PS 89 and 6-4 kcal/mol by ab initio SW calculations employing the 4-31G and 6-31G\*\* basis sets. These ~AICS agree with the previously estimated heat of formation of 7.65 kul/mol. The reaction