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Energy-conformation studies of HCN, HNC and CN−: A comparison of results from EH-SCC and SCF molecular orbital calculations

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Abstract

We have made an Extended Hückel Self Consistent Charge (EH-SCC) molecular orbital calculation for hydrogen cyanide, hydrogen isocyanide and cyanide ion. The main purpose of this calculation was to compare the EH-SCC and the more accurate SCF MO calculations for HCN in order to evaluate the method we used here for future use. Specifically, we have calculated and compared the following properties of HCN: total energy, binding energy, variation of ground state energy with geometric conformation, ionization potential and dipole moment. In addition, we have extended previous calculations of HCN by also considering its energy variation with bond angle for two excited state configurations and deducing some of the characteristics of its electronic spectra. Finally we have also made an MO calculation of the isocyanide isomer HNC and CN− ion to compare with and add to the known characterization of the H, C, N, system.

Zusammenfassung

Rechnungen nach der erweiterten Hückeltheorie werden für HCN, HNC und CN− durchgeführt und mit ab initio Resultaten verglichen. Im einzelnen wurden Gesamtenergie, Bindungsenergie in Abhängigkeit von der geometrischen Struktur, Ionisierungspotential und Dipolmoment von HCN berechnet und außerdem die Energie für zwei doppelt angeregte Konfigurationen in Abhängigkeit vom Bindungswinkel bestimmt. Darüber hinaus sind MO-Rechnungen für HNC und CN− gemacht worden.

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Authors and Affiliations

  1. Department of Genetics, Stanford University Medical Center, 94305, Stanford, California

    Gilda Harris Loew

  2. Exobiology Division, NASA Ames Research Center, 94035, Moffett Field, California

    Gilda Harris Loew

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  1. Gilda Harris Loew
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Loew, G.H. Energy-conformation studies of HCN, HNC and CN−: A comparison of results from EH-SCC and SCF molecular orbital calculations. Theoret. Chim. Acta 20, 203–215 (1971). https://doi.org/10.1007/BF00528547

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  • DOI: https://doi.org/10.1007/BF00528547

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