Relativistic Density Functional Study of the Geometry, Electronic Transitions, Ionization Energies, and Vibrational Frequencies of Protactinocene, Pa(η8-C8H8)2

The geometric structure and electronic properties of the 5f 1 complex protactinocene, Pa(COT)2 (COT = η8-C8H8), have been investigated using gradient-corrected density functional methods with the inclusion of spin−orbit coupling. The calculated structure of Pa(COT)2 with scalar relativistic correcti...

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Veröffentlicht in:	Journal of the American Chemical Society 1998-11, Vol.120 (44), p.11456-11466
Hauptverfasser:	Li, Jun, Bursten, Bruce E
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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