Research data supporting "On the 'Matsubara heating' of overtone intensities and Fermi splittings"

Name: Research data supporting "On the 'Matsubara heating' of overtone intensities and Fermi splittings"
Published: 2021-08-26T13:48:39Z
Keywords: Matsubara dynamics, Path-integral methods, Vibrational spectroscopy, Overtones, Combination bands, Fermi resonances, Quasi-centroid molecular dynamics, Perturbation theory, Quantum correction factor, Water, Ammonia, CO2

Benson, Raz L; Althorpe, Stuart C

doi:10.17863/CAM.74562

Research data supporting "On the 'Matsubara heating' of overtone intensities and Fermi splittings"

Repository URI

https://www.repository.cam.ac.uk/handle/1810/327134

Repository DOI

https://doi.org/10.17863/CAM.74562

Files

MatsHeatingData.tar.gz (13.61 MB)

Type

Dataset

Authors

Benson, Raz L

Althorpe, Stuart C

Description

Contains 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.

Software / Usage instructions

DVR3D [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.

Keywords

Matsubara dynamics, Path-integral methods, Vibrational spectroscopy, Overtones, Combination bands, Fermi resonances, Quasi-centroid molecular dynamics, Perturbation theory, Quantum correction factor, Water, Ammonia, CO2