Torsional energy levels of nitric acid in reduced and full dimensionality with ElVibRot and Tnum

The internal rotation ( ν 9 ) of nitric acid is studied using several ab initio models including 1D models and full dimensionality (9D) ones. For the 9D calculations, an adiabatic separation between the large amplitude motion, i.e. the torsion, and the eight other modes is performed. The potential e...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2010-01, Vol.12 (29), p.845-8412
Hauptverfasser:	Lauvergnat, David, Nauts, André
Format:	Artikel
Sprache:	eng
Schlagworte:	Chemistry Exact sciences and technology General and physical chemistry
Online-Zugang:	Volltext
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