rotsim2d-apps 0.3.2

Inspect third-order pathways, polarization and waiting-time dependence of 2DIR gas-phase spectra

This package contains several GUI applications using features of the rotsim2d library. These include:

• rotsim2d_polarizations, shows values of all 7 R-factors in the high-J limit as a function of polarization angles. To reduce dimensionality, the first angle is always set to zero and the user can select which of the remaining three angles is fixed. The dependence on the last two angles is shown as 2D images.

• rotsim2d_peak_picker, shows scatter plot of third-order pathway intensities, clicking on a peak will print out information about pathways contributing to the peak.

• rotsim2d_waiting_time, investigate waiting time dependence.

Installation

Install the package with:

pip install rotsim2d_apps

Documentation

For documentation see: rotsim2d_apps documentation.

Citations

Please cite the following articles when publishing the results of using this library:

1. G.Kowzan, T. K. Allison, Controlling rotationally-resolved two-dimensional infrared spectra with polarization, arXiv:2206.10492 [physics.optics], (2022).

2. G.Kowzan, T. K. Allison, Theory of rotationally-resolved two-dimensional infrared spectroscopy, arXiv:2206.10488 [physics.optics], (2022).

3. R.V. Kochanov, I.E. Gordon, L.S. Rothman, P. Wcisło, C. Hill, J.S. Wilzewski, HITRAN Application Programming Interface (HAPI): A comprehensive approach to working with spectroscopic data, J. Quant. Spectrosc. Radiat. Transfer 177, 15-30 (2016).

License

rotsim2d is available under the open source MIT license.

Funding

This project has received funding from the European Union’s Horizon 2020 research and innovation programme under the Marie Sklodowska-Curie grant agreement No 101028278.