Metadata

• 31P-19F3__MCYTY.def: "Definitions" file (text format).
• 31P-19F3__MCYTY.def.json: "Definitions" file (JSON format).

Spectroscopic Model

MCYTY: line list

The MCYTY calculated room temperature PF3 line list

Show files

References

1. 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 Physics In 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

1. 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 Physics In 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

1. 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 Physics In press, 1-14 (2019). [link to article][19MaChYa.PF3]

MCYTY: broadening coefficients

The MCYTY calculated room temperature PF3 line list

Show files

References

1. 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 Instruments 1, 43-47 (2022). [link to article]
2. Guest, E.R., Tennyson, J., Yurchenko, S.N., "Modelling the Rotational Dependence of Line Broadening using Machine Learning", Journal of Molecular Spectroscopy (2024).