Riddles of the structure and vibrational dynamics of HO3 resolved near the ab initio limit

Bartlett, Marcus A.; Kazez, Arianna H.; Schaefer, Henry F.; Allen, Wesley D.

doi:10.1063/1.5110291

Title: Riddles of the structure and vibrational dynamics of HO₃ resolved near the ab initio limit

Journal Article · 04 September 2019 · Journal of Chemical Physics

DOI: https://doi.org/10.1063/1.5110291 · OSTI ID:1577604

Bartlett, Marcus A. ^[1]; Kazez, Arianna H. ^[1];

^[1];

^[1]

Univ. of Georgia, Athens, GA (United States)

The hydridotrioxygen (HO₃) radical has been explored in many previous theoretical and experimental studies over several decades, originally because of its possible relevance to the tropospheric HO_x cycle but more recently because of its fascinating chemical bonding, geometric structure, and vibrational dynamics. We have executed new, comprehensive research on this vexing molecule via focal point analyses (FPA) to approach the ab initio limit of optimized geometric structures, relative energies, complete quartic force fields, and the entire reaction path for cis-trans isomerization. High-order coupled cluster theory was applied through the CCSDT(Q) and even CCSDTQ(P) levels, and CBS extrapolations were performed using cc-pVXZ (X = 2–6) basis sets. The cis isomer proves to be higher than trans by 0.52 kcal mol^-1, but this energetic ordering is achieved only after the CCSDT(Q) milestone is reached; the barrier for cis → trans isomerization is a minute 0.27 kcal mol^-1. The FPA central re(O–O) bond length of trans-HO3 is astonishingly long (1.670 Å), consistent with the semiexperimental re distance we extracted from microwave rotational constants of 10 isotopologues using FPA vibration-rotation interaction constants (α_i). The D₀(HO–O₂) dissociation energy converges to a mere 2.80 ± 0.25 kcal mol^-1. Contrary to expectation for such a weakly bound system, vibrational perturbation theory performs remarkably well with the FPA anharmonic force fields, even for the torsional fundamental near 130 cm^-1. Exact numerical procedures are applied to the potential energy function for the torsional reaction path to obtain energy levels, tunneling rates, and radiative lifetimes. The cis → trans isomerization occurs via tunneling with an inherent half-life of 1.4 × 10^-11 s and 8.6 × 10^-10 s for HO₃ and DO₃, respectively, thus resolving the mystery of why the cis species has not been observed in previous experiments executed in dissipative environments that allow collisional cooling of the trans-HO₃ product. However, the pure ground eigenstate of the cis species in a vacuum is predicted to have a spontaneous radiative lifetime of about 1 h and 5 days for HO₃ and DO₃, respectively.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Univ. of California, Oakland, CA (United States); Univ. of Georgia, Athens, GA (United States)

Sponsoring Organization:: National Science Foundation (NSF); USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: AC02-05CH11231; SC0018412

OSTI ID:: 1577604

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 9 Vol. 151; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Title: Riddles of the structure and vibrational dynamics of HO₃ resolved near the ab initio limit