27Al16O ATP spectroscopic model

Code used:

Duo - need version from SY

INPUT:

Duo input file, 27Al-16O__ATP__DUO.inp, used to create line list for for isotopologue 27Al-16O

Implementation Notes:

Refined potential energy curves. Refined angular momentum curves for the coupling between the states X2Sigma+ and A2Pi and B2Sigma+ and A2Pi, respectively. Three refined spin-orbit coupling curves for the couplings between A2Pi and A2Pi', X2Sigma+ and A2Pi, and B2Sigma+ and A2Pi.

Ab initio dipole moment curves. The ab initio calculations were performed using MOLPRO (Werner et al. 2010); we used multi-reference configuration interaction (MRCI) methods with different choices of basis sets. Our optimal basis choice was aug-cc-pVQZ; the active space used in MOLPRO representation was (9,4,4).

ZPE = 487.77 cm-1. 

Links

27Al-16O__ATP__DUO.inp

References

  1. Patrascu, A. T., Yurchenko, S. N., Tennyson, J., "ExoMol molecular line lists: IX The spectrum of AlO", Monthly Notices of the Royal Astronomical Society 449, 3613-3619 (2015). [link to article][15PaYuTe.AlO]
  2. Patrascu, A. T., Hill, C., Tennyson, J., Yurchenko, S. N., "Study of the electronic and rovibronic structure of the X 2Σ+, A 2Π , and B 2Σ+ states of AlO", Journal of Chemical Physics 141 (2014). [link to article][14PaHiTe.AlO]