Ab Initio Investigation of Spectroscopic Parameters for CrX63-: The Unexpected Role of Bond Length Variation Size Really Matters

作者：Bolvin Helene^*

来源：European Journal of Inorganic Chemistry, 2010, (15): 2221-2223.

DOI：10.1002/ejic.201000049

• Ab initio calculations
• Ligand field theory
• Spectrochemical series
• Excited states
• Transition metals
• Halides

Ligand field states were calculated in the CrX63- series with X = F, Cl, Br, and I from first principles, and the ligand field parameter, Delta, was deduced. The decrease in Delta follows the spectrochemical series; pi effects are usually invoked to justify this trend. It is shown that while the covalence increases, the pi effect decreases and that the key role in the decrease in Delta is played by the increase in bond length in the halide series.

• 出版日期2010-5