Data files for "Rotation-Tunneling Spectrum of the Water Dimer from Instanton Theory"
Description
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.
Format
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.
Keywords
rotational spectroscopy, tunneling splittings, water clusters, instantons
Relationships
Publication Reference: https://doi.org/10.1039/C8CP04991B
Sponsorship
Engineering and Physical Sciences Research Council (EP/L010518/1)
Identifiers
This record's DOI: https://doi.org/10.17863/CAM.25773
Statistics
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IRUS guide.