Structures and Vibrational Frequencies of NaO3 and NaO3 +:  The Ionization Energy of NaO3

We use high-level ab initio, up to RCCSD(T), and the density functional theory (DFT) method, B3LYP, to obtain the geometry, vibrational frequencies, and heats of formation of NaO3(X̃2B1) and NaO3 +(X̃A1). In both cases, a C 2 v diamond structure is deduced. These values allow us also to derive the a...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2004-05, Vol.108 (21), p.4792-4798
Hauptverfasser:	Lee, Edmond P. F, Wright, Timothy G
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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