Hi,
This is related to
https://forums.iraspa.org/index.php?topic=1227.0 In RASPA2, if I understand correctly,
https://pure.tudelft.nl/ws/portalfiles/portal/71296377/Thesis_Ahmadreza_Rahbari.pdf, A73, including an exponential factor exp(D_e/(kT)).
If the system includes a charged species, e.g., OH^-, will the atomization energy be calculated from negatively charged atom, e.g., OH^- -> O^- and H?
From what I understand, the atomization energy is for setting up zero point, as long as the references (e.g., neutral atoms for neutral molecules) are consistent, the calculations should be fine. But, I know very little about the implementation of RASPA2 (go through the source code is quite complicated), does OH^- -> O^- and H OK for simulating charged molecules? Or should I use a different approach?
Thank you very much
