Mant B. P., Chubb K. L., Yachmenev A., Tennyson J., Yurchenko S. N., "The Infrared Spectrum of PF3 and analysis of rotational energy clustering effect", Molecular PhysicsIn press, 1-14 (2019). [link to article][19MaChYa.PF3]
MCYTY: partition function
The MCYTY calculated room temperature PF3 line list
31P-19F3__MCYTY.pf The partition function file of the MCYTY-(31P)(19F)3 line list.
References
Mant B. P., Chubb K. L., Yachmenev A., Tennyson J., Yurchenko S. N., "The Infrared Spectrum of PF3 and analysis of rotational energy clustering effect", Molecular PhysicsIn press, 1-14 (2019). [link to article][19MaChYa.PF3]
MCYTY: Specific heat - heat capacity
The MCYTY calculated room temperature PF3 line list
31P-19F3__MCYTY.cp Heat capacity (specific heat) Cp of (31P)(19F)3 in 200 K intervals to 400 K
References
Mant B. P., Chubb K. L., Yachmenev A., Tennyson J., Yurchenko S. N., "The Infrared Spectrum of PF3 and analysis of rotational energy clustering effect", Molecular PhysicsIn press, 1-14 (2019). [link to article][19MaChYa.PF3]
MCYTY: broadening coefficients
The MCYTY calculated room temperature PF3 line list
31P-19F3__Ar.broad PF3 - Ar pressure broadening parameters (main isotopologue).
31P-19F3__air.broad PF3 - 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).