40Ca1H Yadin spectroscopic model

Code Used:

LEVEL 8.0

INPUT:

The Level input file 40Ca-1H__Yadin__LEVEL8.0.inp was used to produce the line lists, potential energy curves and dipole moment curves for the isotopologue 40Ca-1H.

Implementation:

The dipole moment curve (DMC) for CaH was generated ab initio em-ployingMOLPRO and different levels of theory. The potential energy and DMCs of CaH were computed using different levels of theory. To our knowledge a potential for CaH, to a satisfactory accuracy, does not exist in the literature. Because of this we built a new ‘spectroscopic’  potential energy curve (PEC)for this molecule using the MLR potential. Fitting to the exper-imental data requires a good initial estimate for the PEC, for whichour MRCI-Q/aug-cc-pV5Z potential was used.

Links

40Ca-1H__Yadin__LEVEL8.0.inp

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. Leininger, T., Jeung, G. H., "Ab initio calculation of rovibronic transition spectra of CaH", Journal of Chemical Physics 103, 3942-3949 (1995). [link to article][95LeJexx.CaH]
  3. Boutalib, A., Daudey, J. P., El Mouhtadi, M., "Theoretical study of the lowest electronic states of CaH and CaH+ molecules", Chemical Physics 167, 111-120 (1992). [link to article][92BoDaEl.CaH]