✦ LIBER ✦
Ab initio pseudopotential study of the fluxional behavior in tetrahydroborate complexes. Many-body contributions to the energy barriers of NaBH4, AlH2BH4, and GaH2BH4
✍ Scribed by Vincenzo Barone; Camilla Minichino; Francesco Lelj; Nino Russo
- Publisher
- John Wiley and Sons
- Year
- 1988
- Tongue
- English
- Weight
- 397 KB
- Volume
- 9
- Category
- Article
- ISSN
- 0192-8651
No coin nor oath required. For personal study only.
✦ Synopsis
The relative stabilities of the bidentate and tridentate configurations of the complex hydrides NaBH4, A1H2BH4, and GaH2BH4 have been computed both at the Hartree-Fock and post-Hartree-Fock levels using the ab initio pseudopotential method. For both compounds 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.