An ab initio based full-dimensional potential energy surface for OH + O2 ⮂ HO3 and low-lying vibrational levels of HO3
Abstract
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.
- Authors:
-
- 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)
- Publication Date:
- Research Org.:
- Univ. of New Mexico, Albuquerque, NM (United States)
- Sponsoring Org.:
- 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)
- OSTI Identifier:
- 1598426
- Alternate Identifier(s):
- OSTI ID: 1526774
- Grant/Contract Number:
- SC0015997; CHE-1566246
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Chemistry Chemical Physics. PCCP
- Additional Journal Information:
- Journal Volume: 21; Journal Issue: 25; Journal ID: ISSN 1463-9076
- Publisher:
- Royal Society of Chemistry
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Citation Formats
Hu, Xixi, Zuo, Junxiang, Xie, Changjian, Dawes, Richard, Guo, Hua, and Xie, Daiqian. An ab initio based full-dimensional potential energy surface for OH + O2 ⮂ HO3 and low-lying vibrational levels of HO3. United States: N. p., 2019.
Web. doi:10.1039/C9CP02206F.
Hu, Xixi, Zuo, Junxiang, Xie, Changjian, Dawes, Richard, Guo, Hua, & Xie, Daiqian. An ab initio based full-dimensional potential energy surface for OH + O2 ⮂ HO3 and low-lying vibrational levels of HO3. United States. https://doi.org/10.1039/C9CP02206F
Hu, Xixi, Zuo, Junxiang, Xie, Changjian, Dawes, Richard, Guo, Hua, and Xie, Daiqian. Tue .
"An ab initio based full-dimensional potential energy surface for OH + O2 ⮂ HO3 and low-lying vibrational levels of HO3". United States. https://doi.org/10.1039/C9CP02206F. https://www.osti.gov/servlets/purl/1598426.
@article{osti_1598426,
title = {An ab initio based full-dimensional potential energy surface for OH + O2 ⮂ HO3 and low-lying vibrational levels of HO3},
author = {Hu, Xixi and Zuo, Junxiang and Xie, Changjian and Dawes, Richard and Guo, Hua and Xie, Daiqian},
abstractNote = {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.},
doi = {10.1039/C9CP02206F},
journal = {Physical Chemistry Chemical Physics. PCCP},
number = 25,
volume = 21,
place = {United States},
year = {2019},
month = {6}
}
Web of Science
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