12C21H4 MaYTY spectroscopic model


Code used:
TROVE , version j-trove1809.x from 18 September 2016

See on GitHub and also the TROVE manual

INPUTS:

There were four main step inputs into TROVE, used to determine the line list for 12C2-1H4.

Step1: read externally produced curvilinear hamiltonian, save primitive and contracted basis functions, fast-ci matrix elements and vibrational component
of full hamiltonian.

Step2: save matrix elements of other components of hamiltonian (4 4 example here)

Step3: Make list of largest transition moment to each state for prunning procedure

Step4: Convert matrix elements to J=0 representation, save J=0 basis using transition moment prunning.

Implementation notes:

Twelve-dimensional (12D), ab initio electric dipole moment surfaces (DMSs) of ethylene in its ground electronic state were generated.
The DMS was computed using the CCSD(T)-F12b method in conjunction with an aug-cc-pvTZ-basis set and corresponding f12 auxilary basis sets.
A new spectroscopic PES was implemented. It was created as follows;an ab initio PES was generated employing
the CCSD(T)-F12b approach used for the DMSs, but with the cc-pVTZ-F12 basis set. The frozen core approximation was applied in the coupled cluster calculations.
Core-valence corrections and higher-order coupled cluster corrections were not included.

Vibrational basis set pruned via transition moment described in publication.

Links

References

  1. Mant B. P., Yachmenev A., Tennyson J., Yurchenko S. N., "ExoMol molecular line lists - XXVII: spectra of C2H4", Monthly Notices of the Royal Astronomical Society 478, 3220-3232 (2018). [link to article][18MaYaTe.C2H4]