Data files for "Rotation-Tunneling Spectrum of the Water Dimer from Instanton Theory"
| datacite.contributor.supervisor | Althorpe, Stuart Christian | |
| datacite.issupplementto.doi | 10.1039/C8CP04991B | |
| dc.contributor.author | Vaillant, CLJ | |
| dc.contributor.author | Cvitas, Marko | |
| dc.contributor.orcid | Vaillant, Christophe Louis Joseph Jean-Luc [0000-0002-7528-8753] | |
| dc.date.accessioned | 2018-07-26T08:55:56Z | |
| dc.date.available | 2018-07-26T08:55:56Z | |
| dc.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. | |
| dc.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. | |
| dc.identifier.doi | 10.17863/CAM.25773 | |
| dc.identifier.uri | https://www.repository.cam.ac.uk/handle/1810/278449 | |
| dc.rights | GNU General Public License v3.0 | |
| dc.rights.uri | https://www.gnu.org/licenses/gpl-3.0.en.html | |
| dc.subject | rotational spectroscopy | |
| dc.subject | tunneling splittings | |
| dc.subject | water clusters | |
| dc.subject | instantons | |
| dc.title | Data files for "Rotation-Tunneling Spectrum of the Water Dimer from Instanton Theory" | |
| dc.type | Dataset | |
| dcterms.format | zip, py, dat | |
| pubs.funder-project-id | Engineering and Physical Sciences Research Council (EP/L010518/1) | |
| rioxxterms.licenseref.uri | https://www.gnu.org/licenses/gpl-3.0.en.html | |
| rioxxterms.type | Other |
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