A communication on Mg2 thermochemical stability
Por:
Jalbout A.F.
Publicada:
1 ene 2002
Resumen:
Till now there has been no theoretical analysis on earth alkali metal complexes with any of the Gaussian-based approximation or density functional theory methods. We provide the results of our calculations on Mg2 thermochemical stability. The results of our CBS-Q, CBS-QB3, G2 calculations are presented. Basis set effects, geometrical deviations between wave function-based methods and density functional theory methods are all discussed. © 2002 Published by Elsevier Science B.V.
Filiaciones:
Jalbout A.F.:
Department of Chemistry, University of New Orleans, New Orleans, LA 70148-2820, United States
Department of Physics, Dillard University, New Orleans, LA 70112, United States
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