Abstract
We present a refined study of some isomers of the covalently bound O8 molecule at the MP2 and CCSD levels with sequences of correlation-consistent basis sets. The previously known symmetric D4d crown structure is 28kcal/mol more stable than the structure by Forte et al. (Phys. Lett. A 377 (2013) 801), which is a second order transition state leading to 4O2(3∑g-) and to another lower-lying unstable cyclic structure. The O8 symmetric crown lies 104kcal/mol above the 4O2(3∑g-) fragments and has 1.40Å O–O bonds, which are shorter than those of the O4 and O6 cyclic species at the MP2/CBS level.
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