Temporary anion states of ferrocene and dibenzene chromium using stabilization method in density functional theory.
The Koopmans-based (KB) approximation is used to investigate the ionization potentials of ferrocene and dibenzene chromium in density functional theory. As to the energies of low-lying temporary anion states of these transition metal complexes, the stabilization method coupled with KB approximation (S-KB) is adopted. Here, the stabilization is accomplished by varying the exponents of appropriate diffuse functions. Results indicate that the S-KB method is much more successful than other methods in predicting absolute and relative energies of temporary anion states. Furthermore, the ionization potentials via KB approach are very close to the experimental values.
Cheng
Hsiu-Yao
HY
Department of Chemistry, Tunghai University, Taichung 40704, Taiwan. hycheng@thu.edu.tw
Shih
Chun-Chi
CC
Chang
Jung-Tzu
JT
D000838:Anions / Q000737:chemistry; D002857:Chromium / Q000737:chemistry*; D005296:Ferrous Compounds / Q000737:chemistry*; D000075163:Metallocenes; D009942:Organometallic Compounds / Q000737:chemistry*; D011789:Quantum Theory
D000838:Anions; D005296:Ferrous Compounds; D000075163:Metallocenes; D009942:Organometallic Compounds; D002857:Chromium; C004998:ferrocene