The importance of spin-orbit coupling and electron correlation in the rationalization of the ground state of the CUO molecule.

@article{Infante2004TheIO,
  title={The importance of spin-orbit coupling and electron correlation in the rationalization of the ground state of the CUO molecule.},
  author={Ivan Infante and Lucas Visscher},
  journal={The Journal of chemical physics},
  year={2004},
  volume={121 12},
  pages={5783-8}
}
We present calculations at the relativistic coupled cluster theory that predict the (1)Sigma(0) (+) ground state of CUO to lie 58.2 kJ/mol below the first excited state, (3)Phi(2). This can be contrasted with the outcome of earlier density functional theory and complete active space second order perturbation theory (CASPT2) calculations that both predicted a (3)Phi(2) ground state upon inclusion of spin-orbit coupling in the calculations. Our result gives further justification to the… CONTINUE READING

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