An ab initio based full-dimensional potential energy surface for OH + O2 ⮂ HO3 and low-lying vibrational levels of HO3

Hu, Xixi; Zuo, Junxiang; Xie, Changjian; Dawes, Richard; Guo, Hua; Xie, Daiqian

doi:10.1039/C9CP02206F

Title: An ab initio based full-dimensional potential energy surface for OH + O₂ ⮂ HO₃ and low-lying vibrational levels of HO₃

Journal Article · Tue Jun 11 00:00:00 EDT 2019 · Physical Chemistry Chemical Physics. PCCP

DOI:https://doi.org/10.1039/C9CP02206F· OSTI ID:1598426

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Nanjing Univ. (China); Univ. of New Mexico, Albuquerque, NM (United States)
Nanjing Univ. (China)
Univ. of New Mexico, Albuquerque, NM (United States)
Missouri Univ. of Science and Technology, Rolla, MO (United States)

To offer an in-depth understanding of the HO₃ radical and its dissociation to OH + O₂, a six-dimensional potential energy surface (PES) has been constructed by fitting 2087 energy points for the electronic ground state of HO₃ (X²A") using the permutation invariant polynomial-neural network (PIP-NN) approach. The energy points were calculated using an explicitly-correlated and Davidson-corrected multi-reference configuration interaction approach with the correlation-consistent polarized valence double zeta basis (MRCI(Q)-F12/VDZ-F12). On the PES, the trans-HO₃ isomer is found to be the global minimum, 33.0 cm^-1 below the cis-HO₃ conformer, which is consistent with previous high-level theoretical investigations. The dissociation to the OH + O₂ asymptote from both conformers is shown to be barrierless. As a benchmark from a recently developed high-accuracy thermochemistry protocol, D₀ for trans-HO₃ is calculated to be 2.29 ± 0.36 kcal mol^-1, only slightly deeper than the value of 2.08 kcal mol^-1 obtained using the PES, and in reasonable agreement with the experimentally estimated value of 2.93 ± 0.07 kcal mol^-1. Using this PES, low-lying vibrational energy levels of HO₃ are determined using an exact quantum Hamiltonian and compared with available experimental results.

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Research Organization:: Univ. of New Mexico, Albuquerque, NM (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences, and Biosciences Division; National Natural Science Foundation of China (NSFC); National Science Foundation (NSF)

Grant/Contract Number:: SC0015997; CHE-1566246

OSTI ID:: 1598426

Alternate ID(s):: OSTI ID: 1526774

Journal Information:: Physical Chemistry Chemical Physics. PCCP, Vol. 21, Issue 25; ISSN 1463-9076

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 9 works

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Title: An ab initio based full-dimensional potential energy surface for OH + O₂ ⮂ HO₃ and low-lying vibrational levels of HO₃