An ab initio approach to many-body energies and Be 2+ V - dipoles in LiH crystal and clusters

Ab initio pseudopotential study of the f

Ab initio pseudopotential study of the fluxional behavior in tetrahydroborate complexes. Many-body contributions to the energy barriers of NaBH4, AlH2BH4, and GaH2BH4

✍ Vincenzo Barone; Camilla Minichino; Francesco Lelj; Nino Russo 📂 Article 📅 1988 🏛 John Wiley and Sons 🌐 English ⚖ 397 KB

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 configurat