Publication Abstracts

Green 1973

Green, S., 1973: Calculated properties for NO X2 Π and A 2Σ+. II. Configuration interaction. Chem. Phys. Lett., 23, 115-119, doi:10.1016/0009-2614(73)89577-6.

Previous calculations on NO X2 Π and A 2Σ+ have been extended by performing limited configuration interaction, increasing the basis set for the A state, and estimating the effect of vibrational motion. The direction of the ground state dipole moment is shown to be N-O+. For predicting spin density at the nucleus, limited C1 is shown to be an excellent approximation for states with only unpaired sigma electrons, but rather poor for states with unpaired pi electrons. For the A state, serious discrepancies are found between the theoretical and experimental values for the dipole moment and quadrupole coupling constant.

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BibTeX Citation

@article{gr08700c,
  author={Green, S.},
  title={Calculated properties for NO X2 Π and A 2Σ+. II. Configuration interaction},
  year={1973},
  journal={Chemical Physics Letters},
  volume={23},
  pages={115--119},
  doi={10.1016/0009-2614(73)89577-6},
}

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RIS Citation

TY  - JOUR
ID  - gr08700c
AU  - Green, S.
PY  - 1973
TI  - Calculated properties for NO X2 Π and A 2Σ+. II. Configuration interaction
JA  - Chem. Phys. Lett.
JO  - Chemical Physics Letters
VL  - 23
SP  - 115
EP  - 119
DO  - 10.1016/0009-2614(73)89577-6
ER  -

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