Research data supporting "On the 'Matsubara heating' of overtone intensities and Fermi splittings"
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Benson, R., & Althorpe, S. (2021). Research data supporting "On the 'Matsubara heating' of overtone intensities and Fermi splittings" [Dataset]. https://doi.org/10.17863/CAM.74562
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.
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.
Matsubara dynamics, Path-integral methods, Vibrational spectroscopy, Overtones, Combination bands, Fermi resonances, Quasi-centroid molecular dynamics, Perturbation theory, Quantum correction factor, Water, Ammonia, CO2
Publication Reference: https://doi.org/10.1063/5.0056829
This record's DOI: https://doi.org/10.17863/CAM.74562