A path integral approach to molecular thermochemistry

The calculation of thermochemical data requires accurate molecular energies. When such high accuracy is needed, often a method such as G1, G2, or G3 is used to calculate the energy. These methods rely upon the standard harmonic normal mode analysis to calculate the vibrational and rotational contrib...

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Veröffentlicht in:	The Journal of chemical physics 2003-01, Vol.118 (4), p.1596-1603
Hauptverfasser:	Glaesemann, Kurt R., Fried, Laurence E.
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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