Coupled cluster quartic force fields are used to determine the vibrational frequencies of the oxywater cation (H2OO<sup>+</sup>), an interesting molecule which could potentially serve as an intermediate for the production of molecular oxygen without an organic agent. 665 displacements of the atoms (according to the molecule’s internal symmetry coordinates) produce the potential energy surfaces/quartic force fields (QFFs) of its doublet and quartet states. These QFFs enlist CCSD(T) with the aug-cc-pVTZ, aug-cc-pVQZ, and aug-cc-pV5Z basis sets, which were extrapolated to the complete basis set, and are then corrected for core electron correlation as well as for relativity. The rotational and vibrational spectra obtained can then be used to determine the presence of this molecule on comets, protoplanets, and other interstellar media, potentially serving as a progenitor of abiotic molecular oxygen.

Rotational and vibrational fingerprints of the oxywater cation, a possible precursor to abiotic O<sub>2</sub>

2019 Spring National Meeting

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Rotational and vibrational fingerprints of the oxywater cation, a possible precursor to abiotic O2

Rotational and vibrational fingerprints of the oxywater cation, a possible precursor to abiotic O₂