Potential energy surface of Li–O2 system for cold collisions

21 March 2023, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


This paper explores the interactions between Li and oxygen in their van der Waals state for the study of cold collisions between these two species. The quartet surface was calculated using a basis set converged spin-restricted CCSD(T) method, while for the doublet state, we obtained energy splitting with respect to high-spin using both CASSCF and MRCI approaches. Our findings suggest that the interaction in the quartet state of Li–O2 is weak, with a shallow and nearly isotropic well depth of 37.5 cm−1. The shallow potential well and small reduced mass of the system allow us to predict the scattering length for all possible combinations of 6Li and 7Li with 16O2 and 17O2. This result could be useful for understanding the collision dynamics of Li-O2 in ultra-cold regime.


Comments are not moderated before they are posted, but they can be removed by the site moderators if they are found to be in contravention of our Commenting Policy [opens in a new tab] - please read this policy before you post. Comments should be used for scholarly discussion of the content in question. You can find more information about how to use the commenting feature here [opens in a new tab] .
This site is protected by reCAPTCHA and the Google Privacy Policy [opens in a new tab] and Terms of Service [opens in a new tab] apply.