16O1H MYTHOS spectroscopic model

Code used:

Duo, see https://github.com/ExoMol/Duo 

Input:

Duo inputs for isotopologue 16O-1H containin experimental energy terms values used to build the model.  The PE, DM, SO and EAM functions are represented by expansion parameters as well as on grids of points. The Duo code can be accessed via https://github.com/ExoMol/Duo.

16O-1H__MYTHOS__bound-bound__XABC.inp
This contains a Duo input file to produce states and trans files for the states: X2Pi, A2Sigma+, B2Sigma+, and C2Sigma+

16O-1H__MYTHOS__bound-unbound.inp

This contains the Duo input file to produce states and trans files for the states: X2Pi, A2Sigma+, 12Sigma- (Repulsive), and 12Delta (Repulsive)

16O-1H__MYTHOS__prediss.inp

This input file is used in conjunction with the stabilization method to produce predissociation lifetimes of A2Sigma+, see doi.org/10.1063/5.0198241

Links

16O-1H__MYTHOS__bound-bound__XABC.inp 16O-1H__MYTHOS__bound-unbound.inp 16O-1H__MYTHOS__prediss.inp

References

  1. Mitev, G.B., Yurchenko, S.N., Tennyson, J., "Predissociation dynamics of the hydroxyl radical (OH) based on a five-state spectroscopic model", The Journal of Chemical Physics 160, 144110 (2024). [link to article]