Data files for "Rotation-Tunneling Spectrum of the Water Dimer from Instanton Theory"
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Vaillant, C., & Cvitas, M. (2018). Data files for "Rotation-Tunneling Spectrum of the Water Dimer from Instanton Theory" [Dataset]. https://doi.org/10.17863/CAM.25773
Data files containing the tunneling matrix elements as a function of the Euler angles, along with python code to interpret the files and calculate the rotation-tunneling energy levels as shown in Fig. 3 of the publication.
Python: to generate the rotational-tunneling levels, simply run the adjacencyrotationalwell.py script using python 2.7 by typing "python adjacencyrotationalwell.py" in a bash terminal on a linux machine.
rotational spectroscopy, tunneling splittings, water clusters, instantons
Publication Reference: https://doi.org/10.1039/C8CP04991B
Engineering and Physical Sciences Research Council (EP/L010518/1)
This record's DOI: https://doi.org/10.17863/CAM.25773
GNU General Public License v3.0
Licence URL: https://www.gnu.org/licenses/gpl-3.0.en.html
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