Tunneling splittings of vibrationally excited states using general instanton paths

A multidimensional semiclassical method for calculating tunneling splittings in vibrationally excited states of molecules using Cartesian coordinates is developed. It is an extension of the theory by Mil’nikov and Nakamura [J. Chem. Phys. 122, 124311 (2005)] to asymmetric paths that are necessary fo...

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Veröffentlicht in:	The Journal of chemical physics 2020-10, Vol.153 (13), p.134106-134106
Hauptverfasser:	Eraković, Mihael, Cvitaš, Marko T.
Format:	Artikel
Sprache:	eng
Schlagworte:	Cartesian coordinates Dimers Excitation Instantons Optimization Splitting Wave functions
Online-Zugang:	Volltext
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