Theoretical analysis of the spin density of CrF3−6 in K2NaCrF6

✍ Scribed by K. Pierloot; L.G. Vanquickenborne; H. Johansen

• Publisher: Elsevier Science
• Year: 1992
• Tongue: English
• Weight: 410 KB
• Volume: 193
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(92)85660-3

✦ Synopsis

The spin-density distribution of the ground state of CrF:-in I&NaCrF, has been investigated, using the size-extensive averaged coupled pair functional method in a Gaussian basis set of atomic natural orbitals. Calculations correlating up to 33 electrons have been performed. The computed spin densities are compared with experimental results derived from polarized neutron diffraction data and with previous spin-unrestricted calculations, performed with the unrestricted Hartree-Fock and discrete variational Xa method.