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A comparative study of approximate SCF MO treatments of hydrides

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Abstract

A comparative study of approximate and exact ab initio treatments of H2O, NH3 and CH4 has been carried out. Three approximate schemes based on the NDDO approach are introduced. The results compare well with best results obtained by other authors.

Zusammenfassung

Die angenäherte und exakte ab initio Behandlung von H2O, NH3 and CH4 wird verglichen. Drei Verfahren, die auf die NDDO-Näherung zurückgehen, werden eingeführt. Die Resultate sind von vergleichbarer Qualität wie die besten Ergebnisse anderer Autoren.

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Authors and Affiliations

  1. Department of Theoretical Chemistry, Jagiellonian University, Cracow, Poland

    A. Gołębiewski, J. Mrozek & R. Nalewajski

Authors
  1. A. Gołębiewski
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  2. J. Mrozek
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  3. R. Nalewajski
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Additional information

The work was partly supported by the Institute of Low Temperatures of the Polish Academy of Sciences, Wrocław.

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Gołębiewski, A., Mrozek, J. & Nalewajski, R. A comparative study of approximate SCF MO treatments of hydrides. Theoret. Chim. Acta 28, 169–177 (1973). https://doi.org/10.1007/BF00528660

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  • DOI: https://doi.org/10.1007/BF00528660

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