Theoretical study of excitation energies of some CoF6n− complexes

✍ Scribed by Eisaku Miyoshi; Toshikazu Takada; Shigeru Obara; Hiroshi Kashiwagi; Kimio Ohno

• Book ID: 104580240
• Publisher: John Wiley and Sons
• Year: 1981
• Tongue: English
• Weight: 516 KB
• Volume: 19
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/qua.560190308

✦ Synopsis

Abstract

Ab initio LCAO SCF MO calculations are carried out on the ground state and d–d transition states of CoF~6~^4−^, CoF~6~^3−^, and CoF~6~^2−^ complexes with a basis set of more than double‐zeta quality. To obtain a better description for the excitation energy of d–d transition states, a ligand field configuration interaction calculation is performed. The calculation is improved further by taking into account the correlation energy in the central metal atom and it gives good results for the observed excitation energies. Especially, the excitation energies for the states which have the same configuration as the ground state agree with observed ones within about 1 kK. The excitation energies of several charge transfer states in the CoF~6~^2−^ complex are also computed at the level of SCF MO calculation and the assignments are made for the four strong bands observed in the energy region higher than the weak d–d bands.