Mössbauer quadrupole splittings and electronic structure in heme proteins and model systems: a density functional theory investigation.

@article{Zhang2002MssbauerQS,
  title={M{\"o}ssbauer quadrupole splittings and electronic structure in heme proteins and model systems: a density functional theory investigation.},
  author={Yong Zhang and Junhong Mao and Nathalie Godbout and Eric Oldfield},
  journal={Journal of the American Chemical Society},
  year={2002},
  volume={124 46},
  pages={13921-30}
}
We report the results of a series of density functional theory (DFT) calculations aimed at predicting the (57)Fe Mössbauer electric field gradient (EFG) tensors (quadrupole splittings and asymmetry parameters) and their orientations in S = 0, (1)/(2), 1, (3)/(2), 2, and (5)/(2) metalloproteins and/or model systems. Excellent results were found by using a Wachter's all electron basis set for iron, 6-311G for other heavy atoms, and 6-31G for hydrogen atoms, BPW91 and B3LYP exchange-correlation… CONTINUE READING