Abstract
The simple non-empirical method for calculating excited electronic states that we have presented recently has been applied on Rydberg states of ethylene. All kinds of ns, np and nd series have been studied using a Gaussian basis set including s, p and d functions. Calculated values of energy, oscillator strengths and other properties have been compared with the experimental spectrum. Assignments of all the observed series have been proposed.
Zusammenfassung
Die vor kurzem von den Verfassern entwickelte Methode zur Berechnung von angeregten elektronischen Zuständen wird auf Rydberg-Zustände angewendet. Alle ns-, np- und nd-Serien werden unter Benutzung eines Gaußschen Basissatzes mit s-, p- und d-Funktionen untersucht. Die errechneten Energiewerte, Oszillatorstärken und sonstigen Eigenschaften werden mit dem experimentellen Spektrum verglichen und den beobachteten Serien zugeordnet.
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We are indebted to Mrs. Janina Kowalewska for drawing the figures. One of us (J. K.) gratefully acknowledges support from Professor Ragnar Vestin.
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Fischer-Hjalmars, I., Kowalewski, J. Simplified non-empirical excited states calculations. Theoret. Chim. Acta 29, 345–357 (1973). https://doi.org/10.1007/BF00532190
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DOI: https://doi.org/10.1007/BF00532190