26Mg1H XAB spectroscopic model

Code used:

LEVEL 8.0

INPUT:

The Level input file 26Mg-1H__XAB.model was used to create the line list for the parent isotopologue, 26Mg-1H. This input may be altered for other isotopologues.

Implementation notes:

PECs of CaH and MgH are generated by fitting to the experimental transition energy levels. The DMC for MgH was generated ab initio em-ploying MOLPRO and theory. A new abinitio PEC was not generated for MgH. The final DMC for MgH was calculated using RCCSD(T) [Re-stricted Coupled Cluster Single Doubles (with pertubative Triples)](Knowles, Hampel & Werner) in conjunction with thebasis sets cc-pCV5Z (Woon & Dunning 1995) for Mg and aug-cc-pV5Z (Woon & Dunning) for H.

Links

26Mg-1H__XAB.model [59.9 KB]

References

  1. Yadin, B., Veness, T., Conti, P., Hill, C., Yurchenko, S. N., Tennyson, J., "ExoMol line lists – I. The rovibrational spectrum of BeH, MgH and CaH in the X 2Σ+ state", Monthly Notices of the Royal Astronomical Society 425, 34-43 (2012). [link to article][12YaVeCo.XH]
  2. P. J. Knowles, C. Hampel, H. J. Werner, "Coupled cluster theory for high spin, open shell reference wave functions", Journal of Chemical Physics 99 (1993). [link to article]
  3. Woon, D. E., Dunning Jr., T. H., "Gaussian basis sets for use in correlated molecular calculations. V. Core‐valence basis sets for boron through neon", Journal of Chemical Physics 103, 4572 (1995). [link to article]
  4. Owens, A., Dooley, S., McLaughlin, L., Tan, B., Zhang, G., Yurchenko, S. N., Tennyson, J., "ExoMol line lists – XLV. Rovibronic molecular line lists of calcium monohydride (CaH) and magnesium monohydride (MgH)", Monthly Notices of the Royal Astronomical Society 511, 5448-5461 (2022). [link to article]