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Collect. Czech. Chem. Commun. 1978, 43, 1965-1973
https://doi.org/10.1135/cccc19781965

Ab initio calculations on the equilibrium constant of the reaction NH2- + H2 ⇌ NH3 + H- by the SCF and many-body Rayleigh-Schrӧdinger perturbation theory

Petr Čársky, Rudolf Zahradník, Miroslav Urban and Vladimír Kellӧ

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  • Foucrault M., Hobza P., Sandorfy C., Castro C.R., Dutler R., Rauk A., Wieser H., Ouassas A., El Mouhtadi M., Frange B.: Quantum chemical study of the site of protonation in conjugated schiff bases. Journal of Molecular Structure: THEOCHEM 1987, 152, 231. <https://doi.org/10.1016/0166-1280(87)80063-5>
  • Swanton David J., Bacskay George B., Hush Noel S.: A quantum chemical study of the infrared absorption intensities of the isoelectronic C2v systems H2F+, H2O and NH−2. Chemical Physics 1986, 107, 25. <https://doi.org/10.1016/0301-0104(86)85055-8>
  • Hobza Pavel, Sandorfy Camille: A quantum chemical study of the effect of Na+ on the hydrogen bonds in the adenine-thymine base-pair. Biophysical Chemistry 1984, 19, 201. <https://doi.org/10.1016/0301-4622(84)87002-7>
  • Lazzeretti P., Rossi E., Taddei F., Zanasi R.: Theoretical determination of the nuclear spin–spin coupling tensors in NH−2, NH+4, BH−4 molecular ions. The Journal of Chemical Physics 1982, 77, 2023. <https://doi.org/10.1063/1.444056>
  • Hobza P., Szczȩśniak M.M., Latajka Z.: HF-HCl: stationary points on the scf energy hypersurface and thermodynamics of formation. Chemical Physics Letters 1980, 74, 248. <https://doi.org/10.1016/0009-2614(80)85151-7>
  • Čársky Petr, Zahradník Rudolf, Urban Miroslav, Kellö Vladimír: Ab initio studies of chemical equilibria. A refined approach to the reaction NH−2 + H2 ⇌ NH3 + H−. Chemical Physics Letters 1979, 61, 85. <https://doi.org/10.1016/0009-2614(79)85091-5>