Why it is sometimes difficult to determine the accurate position of a hydrogen atom by the semiexperimental method: Structure of molecules containing the OH or the CH3 group

The semiexperimental (SE) technique, whereby equilibrium rotational constants are derived from experimental ground‐state rotational constants and corrections based on an ab initio cubic force field, has the reputation to be one of the most accurate methods to determine an equilibrium structure ( reS...

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Veröffentlicht in:	Journal of computational chemistry 2014-12, Vol.35 (32), p.2333-2342
Hauptverfasser:	Vogt, Natalja, Demaison, Jean, Vogt, Jürgen, Rudolph, Heinz Dieter
Format:	Artikel
Sprache:	eng
Schlagworte:	ab initio structures coordinates of hydrogen atoms dimethyl ether ethanol glycolaldehyde hydroxyboranes propanal semiexperimental equilibrium structures of ethenol vibration-rotation corrections
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