Erratum: “Several levels of theory for description of isotope effects in ozone: Effect of resonance lifetimes and channel couplings” [J. Chem. Phys. 149, 164302 (2018)]

The notions of isotopomer and isotopologue were used inconsistently throughout the paper.¹ The correct use of these concepts is clarified here. Consider ozone molecules substituted with rare isotope ¹⁸O. In this case, one could define symmetric and asymmetric isotopomers for singly and doubly substituted isotopologues, as summarized in Table I:

Indeed, different isotopomers are isotopic isomers that can be found in different parts of the global potential energy landscape. The rotational-vibrational states of both symmetric and asymmetric isotopomers of the same isotopologue are computed at once. Namely, if the global potential energy surface is used, the states of ¹⁶O¹⁸O¹⁶O, ¹⁶O¹⁶O¹⁸O, and ¹⁸O¹⁶O¹⁶O (all isotopomers of singly-substituted isotopologue) are computed all together in one run. The states of ¹⁸O¹⁶O¹⁸O, ¹⁸O¹⁸O¹⁶O, and ¹⁶O¹⁸O¹⁸O are computed in the second run but also together (all isotopomers of doubly-substituted isotopologue).

The definitions of isotopomer and isotopologue can be found in Ref. 2.