Approximate self-consistent-field Hartree—Fock—Slater calculations of the ionization energies for Ni(CO)4

Ni(CO)4 - A test of the Hartree-Fock app

Ni(CO)4 - A test of the Hartree-Fock approximation for transition-metal compounds

✍ K. Fægri Jr.; J. Almlöf 📂 Article 📅 1984 🏛 Elsevier Science 🌐 English ⚖ 431 KB

Thegeometry of Ni(CO), has been optimized with basis sets of varying size, the larger ones being of near-Haruee-Fock quaIity.The best basis sets give a metal-&and bond distance 0.097 .S longer than experiment. Relativistic corrections have been obtained at the level of first-order pertubation theory