Abstract
A number of first order electronic properties for the hydrocarbons C2H6, C3H8, C2H4, C6H6, and C10H8 are investigated. The wavefunctions employed here result from SCF calculations, using basis orbitals that have been optimized in molecular fragment studies. Comparisons are made with experimental values as well as with other calculated values, and the suitability of various molecular fragment bases is discussed.
Zusammenfassung
Eine Reihe von Elektroneneigenschaften 1. Ordnung für die Kohlenwasserstoffe C2H6, C3H8, C2H4, C6H6, C10H8 wurden mittels SCF-Funktionen aus Basisfunktionen, die für Molekül-Fragmente optimalisiert worden waren, berechnet. Auf Grund der Vergleiche mit anderen Rechnungen und experimentellen Ergebnissen wird die Qualität verschiedener Fragmente diskutiert.
Résumé
Etude d'un certain nombre de propriétés électroniques du premier ordre pour les hydrocarbures C2H6, C3H8, C2H4, C6H6 et C10H8. Les fonctions d'onde utilisées ici sont obtenues dans des calculs SCF en utilisant des orbitales de base optimisées dans des études sur des fragments moléculaires. Des comparaisons sont faites avec les valeurs expérimentales et avec d'autres valeurs calculées, et l'on discute l'adaptation des différents fragments moléculaires.
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This work was supported in part by grants from the University of Kansas and The Upjohn Company, Kalamazoo, Michigan.
NIH Postdoctoral Fellow (No. GM-23276-01), University of Kansas, (1969–1971).
NDEA Predoctoral Fellow (1967–1970); Phillips Petroleum Fellow (1970–1971).
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Maggiora, G.M., Genson, D.W., Christoffersen, R.E. et al. Ab initio calculations on large molecules using molecular fragments First order electronic properties for hydrocarbons. Theoret. Chim. Acta 22, 337–352 (1971). https://doi.org/10.1007/BF01036037
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DOI: https://doi.org/10.1007/BF01036037