## Resumen

Approximate wavefunctions for ScO have been calculated by the method of Roothaan to establish the ground-state assignment of the molecule. Experimental analysis leads to a ^{4}∑ ground state, but this assignment has been questioned. The wavefunctions have been calculated with a limited basis in the matrix Hartree-Fock approximation at three internuclear distances about the minimum in the binding-energy curve. Basis functions of Slater type were selected to include effects of distortion and polarization. Preliminary and final calculations at every stage of computation yielded a ^{2}∑ ^{+} ground state of configuration which is largely σ ^{2}π^{4}σ. No other states were found to be near degenerate with this in the region of equilibrium separation reported for the experimental ^{4}∑ ground state. It is concluded from this and discussions of possible refinements to the present calculations that ^{2}∑^{+} is the ground state of the molecule. It seems reasonable that the observed band structure can be explained as arising from a ^{2}∑^{+} ground state with a large hyperfine splitting, possibly owing to the fact that at equilibrium separation ScO is approximately Sc^{2+}(4s^{2}S)O^{2-} (^{1}S). Ground-state parameters calculated here are D_{e}≥6.5 eV, r_{e} = 1.615 Å, ω_{e} = 1373 cm^{-1}, compared with the experimental values D_{e} = 6.9 eV, r_{e} = 1.668 Å, ω_{e} = 971.55 cm^{-1} reported for the apparent ^{4}∑ state.

Idioma original | Inglés |
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Páginas (desde-hasta) | 2408-2415 |

Número de páginas | 8 |

Publicación | Journal of Chemical Physics |

Volumen | 43 |

N.º | 7 |

DOI | |

Estado | Publicada - 1965 |

Publicado de forma externa | Sí |