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Structural and energetic characteristics of electron deficient M2H6 compounds from a density functional approach

✍ Scribed by Vincenzo Barone; Carlo Adamo; Sándor Fliszár; Nino Russo

Publisher
Elsevier Science
Year
1994
Tongue
English
Weight
578 KB
Volume
222
Category
Article
ISSN
0009-2614

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✦ Synopsis

Molecular structures, harmonic frequencies and binding energies of MzHs hydrides (M = B, Al, Ga ) have been computed using the linear combination of Gaussian-type orbitals local spin density method. Optimized geometries, as well as unscaled vibrational frequencies, are in good agreement with experiment. Binding energies are, however, significantly overestimated. Inclusion of gradient corrections does not alter geometric and vibrational results but improves binding energies to a level competitive with the best conventional post-Hartree-Fock results.

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✍ Vincenzo Barone; René Fournier; Franca Mele; Nino Russo; Carlo Adamo 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 379 KB

The structure, binding energy and harmonic force field of CuC2H e have been studied using local and gradient-corrected density functionals. All the functionals indicate that the 2~ electronic state of a C s vinylic structure corresponds to the absolute energy minimum, whereas the 2A 2 electronic sta