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The molecular properties of the halogen pseudohalides studied by both ab initio and DFT methods

✍ Scribed by Michael H. Palmer; Alistair D. Nelson


Publisher
Elsevier Science
Year
2006
Tongue
English
Weight
221 KB
Volume
825
Category
Article
ISSN
0022-2860

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Theoretical study of the adsorption of i
✍ L.A Garcı́a-Serrano; C.A Flores-Sandoval; I.P Zaragoza πŸ“‚ Article πŸ“… 2003 πŸ› Elsevier Science 🌐 English βš– 237 KB

Values of relative interaction energy between an isobutane molecule and the surface of the H-mordenite zeolite were obtained. Sixteen tetrahedral sites were taken into account for the surface. Results showed that the adsorption energies were 4 and 8 kJ/mol, for ab initio restricted Hartree-Fock (RHF