The weakly bound dinitrogen tetroxide molecule: High level single reference wavefunctions are good enough

Ab initio studies of dinitrogen tetroxide (N2O4) have been performed to predict the equilibrium geometry, harmonic vibrational frequencies, and fragmentation energy (N2O4→2 NO2). The structure was optimized at the self-consistent field, configuration interaction, and coupled-cluster levels of theory...

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Veröffentlicht in:	The Journal of chemical physics 1997-05, Vol.106 (17), p.7178-7184
Hauptverfasser:	Wesolowski, Steve S., Fermann, Justin T., Crawford, T. Daniel, Schaefer III, Henry F.
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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