Abstract
The geometry of the ground state of the linear molecule, NCO, has been investigated within the restricted Hartree-Fock LCAO-MO-SCF approximation. Several one-electron properties have been calculated at the computed geometry for the BA+P basis set, for which the bond lengths are R(N-C)=2.3167 bohr, R(C-O)=2.1426 bohr.
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Thomson, C., Wishart, B.J. Electronic structure of unstable intermediates. Theoret. Chim. Acta 35, 261–265 (1974). https://doi.org/10.1007/BF00546911
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DOI: https://doi.org/10.1007/BF00546911