Adam, A. Y., Yachmenev, A., Yurchenko, S. N., Jensen, P., "Variationally Computed IR Line List for the Methyl Radical CH3", The Journal of Physical Chemistry A123, 4755-4763 (2019). [link to article][16AdYaYu.CH3]
AYYJ: partition function
A semi-empirical line list for CH3.
12C-1H3__AYYJ.pf The AYYJ line list for (12C)(1H)3: Partition function.
References
Adam, A. Y., Yachmenev, A., Yurchenko, S. N., Jensen, P., "Variationally Computed IR Line List for the Methyl Radical CH3", The Journal of Physical Chemistry A123, 4755-4763 (2019). [link to article][16AdYaYu.CH3]
Adam, A. Y., Yachmenev, A., Yurchenko, S. N., Jensen, P., "Variationally Computed IR Line List for the Methyl Radical CH3", The Journal of Physical Chemistry A123, 4755-4763 (2019). [link to article][16AdYaYu.CH3]
Chubb, K. L., Rocchetto, M., Yurchenko, S. N., Min, M., Waldmann, I., Barstow, J. K., Molliere, P., Al-Refaie, A. F, Phillips, M. W., Tennyson, J., "The ExoMolOP database: Cross sections and k-tables for molecules of interest in high-temperature exoplanet atmospheres", Astronomy and Astrophysics646, A21 (2020). [link to article][20ChRoYu.]
AYYJ: Specific heat - heat capacity
A semi-empirical line list for CH3.
12C-1H3__AYYJ.cp Heat capacity (specific heat) Cp of (12C)(1H)3 in 200 K intervals to 2000 K
References
Adam, A. Y., Yachmenev, A., Yurchenko, S. N., Jensen, P., "Variationally Computed IR Line List for the Methyl Radical CH3", The Journal of Physical Chemistry A123, 4755-4763 (2019). [link to article][16AdYaYu.CH3]
AYYJ: broadening coefficients
A semi-empirical line list for CH3.
12C-1H3__Ar.broad CH3 - Ar pressure broadening parameters (main isotopologue).
12C-1H3__CO2.broad CH3 - CO2 pressure broadening parameters (main isotopologue).
12C-1H3__CO.broad CH3 - CO pressure broadening parameters (main isotopologue).
12C-1H3__air.broad CH3 - air pressure broadening parameters (main isotopologue).
References
Buldyreva, J., Yurchenko, S.N., Tennyson, J., "Simple semi-classical model of pressure-broadened infrared/microwave linewidths in the temperature range 200-3000 K.", RAS Techniques and Instruments1, 43-47 (2022). [link to article]
Guest, E.R., Tennyson, J., Yurchenko, S.N., "Modelling the Rotational Dependence of Line Broadening using Machine Learning", Journal of Molecular Spectroscopy (2024).