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Determination of molecular properties by the method of moments. III

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Abstract

The wave functions of the water and the ammonia molecules have been determined for many nuclear configurations by both the method of moments and the method of energy variation. The accuracy of the results obtained by the two methods is similar although the method of moments requires considerably less integrational work. Some technical problems connected with the use of the method of moments are discussed.

Zusammenfassung

Die Wellenfunktionen des Wasser- und Ammoniakmoleküls wurden für mehrere molekulare Konfigurationen nach der Momentenmethode und der Methode der Energievariation bestimmt. Die Genauigkeit beider Methoden ist ungefähr gleich, obwohl bei der Momentenmethode weniger Aufwand an Integration benötigt wird. Einige technische Probleme bei der Verwendung der Momentenmethode werden diskutiert.

Résumé

Les fonctions d'onde de l'eau et de l'ammoniac ont été déterminées pour de nombreuses configurations nucléaires par la méthode des moments et la méthode variationnelle. Les précisions atteintes par les deux méthodes sont comparables quoique la méthode des moments nécessite un moindre effort sur le plan des intégrations. Discussion de certains problèmes techniques liés à l'emploi de la méthode des moments.

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Authors and Affiliations

  1. Hungarian United Chemical Works, Budapest

    M. G. Hegyi, M. Mezei & T. Szondy

  2. Research Group for Theoretical Physics of the Hungarian Academy of Sciences, Budapest

    M. G. Hegyi, M. Mezei & T. Szondy

Authors
  1. M. G. Hegyi
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  2. M. Mezei
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  3. T. Szondy
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Hegyi, M.G., Mezei, M. & Szondy, T. Determination of molecular properties by the method of moments. III. Theoret. Chim. Acta 21, 168–175 (1971). https://doi.org/10.1007/BF00530214

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  • DOI: https://doi.org/10.1007/BF00530214

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