Singlet Rydberg states of ethylene

A configuration interaction scheme is employed to calculate all n=3 Rydberg states of ethylene derived from the excitation of a π electron. This scheme is designed to account for the small amount of correlation energy of the Ryberg electron and to facilitate calculation of term values from a corresp...

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Veröffentlicht in:The Journal of chemical physics 1977-12, Vol.67 (12), p.5613-5618
Hauptverfasser: McMurchie, Larry E., Davidson, Ernest R.
Format: Artikel
Sprache:eng
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Zusammenfassung:A configuration interaction scheme is employed to calculate all n=3 Rydberg states of ethylene derived from the excitation of a π electron. This scheme is designed to account for the small amount of correlation energy of the Ryberg electron and to facilitate calculation of term values from a corresponding calculation on the positive ion. With one exception the results are in agreement with the recent spectral assignments of Mulliken. Both the present results and those of other theoreticians illustrate the difficulties of calculating Rydberg states.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.434811