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LOW-LYING VALENCE, RYDBERG AND CATIONIC EXCITED STATES OF PYRAZINE: AN AB INITIO STUDY

Please use this identifier to cite or link to this item: http://hdl.handle.net/1811/16305

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Title: LOW-LYING VALENCE, RYDBERG AND CATIONIC EXCITED STATES OF PYRAZINE: AN AB INITIO STUDY
Creators: Wadt, W. R.; Goddard, W. A., III
Issue Date: 1974
Abstract: Extensive ab initio SCF and CI calculations have been performed on the valence and Rydberg excited states of pyrazine, as well as the low-lying cationic states. The results are used to interpret the ultraviolet and photoelectron spectra. Simple models for describing the $n\pi^{*}$ and lone pair cation states are developed. The possibility of having an electric-dipole forbidden$^{1}$ $n\pi^{*}$ state nearly degenerate with the lowest observed$^{1}$ $n\pi^{*}$ state is considered.
URI: http://hdl.handle.net/1811/16305
Other Identifiers: 1974-MH-8
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