1H19F Coxon-Hajig spectroscopic model

Code used: Duo

INPUTS: HF_MRCI_E2inp

The Duo input contains all the PEC (Coxon and Hajigeorgiou 2015) and QMC (UCL). 

Links

HF_MRCI_E2.inp [29.2 KB]

References

  1. Somogyi, W., Yurchenko, S. N., Yachmenev, A., "Calculation of electric quadrupole linestrengths for diatomic molecules: Application to the H2, CO, HF, and O2 molecules", The Journal of Chemical Physics 155 (2021). [link to article]