The relative stabilities of the bidentate and tridentate configurations of the complex hydrides NaBH4, AlH2BH4, and GaH2BH4 have been computed both at the Hartree-Fock and post-Hartree-Fock levels using the ab initio pseudopotential method. For both compds. correlation effects favor the configurations with the highest coordination of the metal. The changes with respect to HF results are not very large, so that second-order perturbative computation of correlation energy is sufficient to give accurate results.
Ab Initio Peseudopotential Study of the Fluxional Behavior in Tetrahydroborate Complexes. Many-Body Contribution to the Energy Barriets of NaBH4, AlH2BH4 and GaH2BH4.
MINICHINO, Camilla;LELJ GAROLLA DI BARD, Francesco;
1988-01-01
Abstract
The relative stabilities of the bidentate and tridentate configurations of the complex hydrides NaBH4, AlH2BH4, and GaH2BH4 have been computed both at the Hartree-Fock and post-Hartree-Fock levels using the ab initio pseudopotential method. For both compds. correlation effects favor the configurations with the highest coordination of the metal. The changes with respect to HF results are not very large, so that second-order perturbative computation of correlation energy is sufficient to give accurate results.File in questo prodotto:
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