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Electronic structure of unstable intermediates

IV. The electronic structure of NCO

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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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Authors and Affiliations

  1. Department of Chemistry, University of St. Andrews, St. Andrews, Scotland

    Colin Thomson & Brian J. Wishart

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  1. Colin Thomson
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  2. Brian J. Wishart
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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

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