12C16O2 Dozen spectroscopic model

Code used:
TROVE, version from 19 July 2025

See on GitHub and also the TROVE manual. 

INPUTS:

12C-16O2__Dozen__TROVE__step4.model

There were four main step inputs into TROVE, used to determine the line list for 12C-16O2.

The TROVE input contains all the refined PES and DMS  parameters as well as the full specification of the basis set. 

ZPE =  2535.799 cm-1. 

An extract from the .states file:

i Energy / cm-1 g  J lifetime, s Unc, cm-1 Symmetry e/f v1 v2 l2 v3 C_i^2 m1 m2 l2 m3 r n1 n2 n3 Label E (Ca), cm-1
1 0 1 0 1E-06 inf A1 e 0 0 0 0 1.00 0 0 0 0 1 0 0 0 Ma 0
2 1285.408294 1 0 4.90E-05 0.77985 A1 e 0 2 0 0 0.54 1 0 0 0 2 0 0 1 Ma 1285.407001
3 1388.184102 1 0 5.30E-05 0.55304 A1 e 1 0 0 0 0.54 1 0 0 0 1 1 0 0 Ma 1388.184019
4 2548.363900 1 0 1.52E-03 0.35601 A1 e 1 2 0 0 0.47 2 0 0 0 3 1 0 1 Ma 2548.364344
5 2671.143088 1 0 1.12E-03 0.48854 A1 e 2 0 0 0 0.66 2 0 0 0 2 1 1 0 Ma 2671.142828
6 2797.136399 1 0 1.00E-03 0.23234 A1 e 1 2 0 0 0.52 2 0 0 0 2 1 0 1 EH 2797.135151
7 3792.682402 1 0 1.00E-03 0.23664 A1 e 1 4 0 0 0.43 3 0 0 0 3 1 0 2 EH 3792.680795

  • i: State identifier (integer index used in .trans files).
  • E: State term value (cm-1).
  • g: Total state degeneracy.
  • J: Total rotational quantum number.
  • unc: Energy uncertainty (cm-1).
  • lifetime: State lifetime (s).
  • Symmetry: Total symmetry in C2v(M) or Cs(M).
  • e/f: Rotationless parity label.
  • v1,v2,l2,v3: Normal-mode vibrational quantum numbers (Herzberg notation).
  • C^2: Largest expansion-coefficient weight used for assignment.
  • m1,m2,l2,m3,r: AFGL vibrational quantum numbers (-1 stands for non-available).
  • n1,n2,n3: TROVE local-mode quantum numbers.
  • LAbel: Marvel (Ma), Effective Hamiltonian (EH), HITRAN (HI), or calculated name value (Ca).
  • E (Ca): Original calculated name term value (cm-).

Links

12C-16O2__Dozen__TROVE__step4.model

References

  1. Yurchenko S.N., Barnfield M., Bowesman C.A, Brady R.P., Guest E.R., Kefala K., Ni Q.-H., Perri A.N., Smola O.A., Solokov A., Tao C., Tennyson J., "ExoMol line lists for 12 isotopologues of CO2", Monthly Notices of the Royal Astronomical Society 545, staf2135 (2025). [link to article]