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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+

✍ 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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πŸ“œ SIMILAR VOLUMES


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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.

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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

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✍ Tae-Kyu Ha; Minh Tho Nguyen πŸ“‚ Article πŸ“… 1983 πŸ› Elsevier Science 🌐 English βš– 359 KB

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