Show simple item record

dc.contributor.authorBenson, Raz
dc.contributor.authorAlthorpe, Stuart
dc.date.accessioned2021-08-26T13:48:39Z
dc.date.available2021-08-26T13:48:39Z
dc.identifier.urihttps://www.repository.cam.ac.uk/handle/1810/327134
dc.descriptionContains the data (spectra and Fermi splittings) required to produce the figures in https://doi.org/10.1063/5.0056829. Also includes a Python script that applies the intensity correction factors (Eq. (13) in the manuscript) to the appropriate spectra, and Python scripts to generate each of the figures.
dc.formatDVR3D [J. Tennyson, M. A. Kostin, P. Barletta, G. J. Harris, O. L. Polyansky, J. Ramanlal, and N. F. Zobov, Comput. Phys. Commun. 163, 85 (2004)] for quantum gas-phase water spectrum: https://github.com/ExoMol/dvr3d The following software libraries must be installed in order to run the Python scripts: NumPy https://numpy.org/ SciPy https://www.scipy.org/ pandas https://pandas.pydata.org/ Matplotlib https://matplotlib.org/ No specialist software is required to read or open the files.
dc.rightsAttribution 4.0 International (CC BY 4.0)
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/
dc.subjectMatsubara dynamics
dc.subjectPath-integral methods
dc.subjectVibrational spectroscopy
dc.subjectOvertones
dc.subjectCombination bands
dc.subjectFermi resonances
dc.subjectQuasi-centroid molecular dynamics
dc.subjectPerturbation theory
dc.subjectQuantum correction factor
dc.subjectWater
dc.subjectAmmonia
dc.subjectCO2
dc.titleResearch data supporting "On the 'Matsubara heating' of overtone intensities and Fermi splittings"
dc.typeDataset
dc.identifier.doi10.17863/CAM.74562
rioxxterms.licenseref.urihttps://creativecommons.org/licenses/by/4.0/
datacite.contributor.supervisorAlthorpe, Stuart C
dcterms.formattar.gz
dc.contributor.orcidBenson, Raz [0000-0002-9746-1860]
dc.contributor.orcidAlthorpe, Stuart [0000-0003-1288-8070]
rioxxterms.typeOther
pubs.funder-project-idEPSRC (1942965)
datacite.issupplementto.doi10.1063/5.0056829


Files in this item

Thumbnail

This item appears in the following Collection(s)

Show simple item record

Attribution 4.0 International (CC BY 4.0)
Except where otherwise noted, this item's licence is described as Attribution 4.0 International (CC BY 4.0)