Abstract
An extension of the FSGO model is used to construct local bonding orbitals for ethane. These improved functions provide for a more accurate description of the internal rotational barrier in ethane, while retaining the computational simplicity and intuitive nature of the simple FSGO model.
Zusammenfassung
Eine Erweiterung des FSGO-Modells wird für die Konstruktion lokalisierter Bindungsorbitale beiÄthan angewendet. Die verbesserten Funktionen vermitteln eine genauere Beschreibung der inneren Rotationsbarriere in Äthan; die einfache Berechnungsweise und die intuitive Natur des ursprünglichen einfachen FSGO-Modells bleiben jedoch erhalten.
Résumé
Une extension du mode FSGO est utilisée pour construire les orbitales liantes localisées de l'éthane Ces nouvelles functions donnent une description plus exacte de la barriere de rotation interne de l'éthane, tout en retenant la simplicité de calcul et la nature intuitive du model FSGO original.
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Nelson, J.L., Frost, A.A. Local orbitals for bonding in ethane. Theoret. Chim. Acta 29, 75–83 (1973). https://doi.org/10.1007/BF00528168
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DOI: https://doi.org/10.1007/BF00528168