14N1H3 BYTe spectroscopic model

Code used:

Trove, version j-trove_20100108_syev0.x

Input:

There were four step inputs into TROVE, used to determine the line list, potential energy surface (PES) and dipole moment surface (DMS) for 14N-1H3.

The files 14N-1H3__BYTe__TROVE__step1.inp (step1-step4) are the input files used. These files also include the PES and DMS.

Implementation notes:

New spectroscopically determined potential energy surface and an ab initio dipole moment surface are generated. The line list was computed variationally using the program suite TROVE, comprising 1138 323 351 transitions between 1373 897 energy levels, all below 18 000 cm-1, and for all Js up to J = 36.

Links

14N-1H3__BYTe__TROVE__step1.inp 14N-1H3__BYTe__TROVE__step2.inp 14N-1H3__BYTe__TROVE__step3.inp 14N-1H3__BYTe__TROVE__step4.inp

References

  1. Yurchenko, S. N., Barber, R. J., Tennyson, J., "A variationally computed line list for hot NH3", Monthly Notices of the Royal Astronomical Society 413, 1828-1834 (2011). [link to article][11YuBaTe.NH3]
  2. S. N. Yurchenko, W. Thielb, P. Jensenc, "Theoretical ROVibrational Energies (TROVE): A robust numerical approach to the calculation of rovibrational energies for polyatomic molecules", Journal of Molecular Spectroscopy 245, 126-140 (2007). [link to article]