Search for the ground-state electronic configurations of correlated organometallic metallocenes from constraint density functional theory

Article

关键词: PHOTOELECTRON-SPECTRA;    PI-CYCLOPENTADIENYL;    METAL-COMPLEXES;    LIGANDS;   

DOI  :  10.1103/PhysRevB.94.035136

来源: SCIE

【 摘 要 】

The ground-state electronic configurations of the correlated organometallic metallocenes, MCp2, M = V, Cr, Mn, Fe, Co, and Ni, are investigated using constraint density functional theory combined with nonempirical U-eff parameters determined from linear-response theory. The relative stability of the various d-orbital electronic configurations of these organometallic molecules is found to be sensitive to the amount of correlation. Using nonempirical values of Ueff, the calculated electronic configurations are in agreement with the experiments: (4)A(2g), E-3(2g), (6)A(1g), (1)A(1g), E-2(1g), and (3)A(2g) for the VCp2, CrCp2, MnCp2, FeCp2, CoCp2, and NiCp2, respectively.

【 授权许可】

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