Reinvestigation of the reaction of ethylene and singlet oxygen by the approximate spin projection method. Comparison with multireference coupled-cluster calculations.

@article{Saito2010ReinvestigationOT,
  title={Reinvestigation of the reaction of ethylene and singlet oxygen by the approximate spin projection method. Comparison with multireference coupled-cluster calculations.},
  author={Toru Saito and Satomichi Nishihara and Yusuke Kataoka and Yasuyuki Nakanishi and Yasutaka Kitagawa and Takashi Kawakami and Shusuke Yamanaka and Mitsutaka Okumura and Kizashi Yamaguchi},
  journal={The journal of physical chemistry. A},
  year={2010},
  volume={114 30},
  pages={7967-74}
}
We quantify a spin contamination error caused by a broken-symmetry (BS) method on the geometry at the stationary points and barrier heights of the [2 + 2] reaction between singlet oxygen and ethylene, which goes through a diradical intermediate. Several hybrid GGA, hybrid meta-GGA, and long-range corrected hybrid functionals, O3LYP, B3LYP, PBE0, MPW1B95, BHandHLYP, and omegaB97X, are examined to elucidate their original nature without the spin contamination error. For that purpose, the geometry… CONTINUE READING