The favorable routes for the hydrolysis of CH 2 OO with (H 2 O) n ( n = 1–4) investigated by global minimum searching combined with quantum chemical methods
The hydrolysis reaction of CH 2 OO with water and water clusters is believed to be a dominant sink for the CH 2 OO intermediate in the atmosphere. However, the favorable route for the hydrolysis of CH 2 OO with water clusters is still unclear. Here global minimum searching using the Tsinghua Global...
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Published in | Physical chemistry chemical physics : PCCP Vol. 23; no. 22; pp. 12749 - 12760 |
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Main Authors | , , , , , , , , |
Format | Journal Article |
Language | English |
Published |
09.06.2021
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Abstract | The hydrolysis reaction of CH
2
OO with water and water clusters is believed to be a dominant sink for the CH
2
OO intermediate in the atmosphere. However, the favorable route for the hydrolysis of CH
2
OO with water clusters is still unclear. Here global minimum searching using the Tsinghua Global Minimum program has been introduced to find the most stable geometry of the CH
2
OO⋯(H
2
O)
n
(
n
= 1–4) complex firstly. Then, based on these stable complexes, favorable hydrolysis of CH
2
OO with (H
2
O)
n
(
n
= 1–4) has been investigated using the quantum chemical method of CCSD(T)-F12a/cc-pVDZ-F12//B3LYP/6-311+G(2d,2p) and canonical variational transition state theory with small curvature tunneling. The calculated results have revealed that, although the contribution of CH
2
OO + (H
2
O)
2
is the most obvious in the hydrolysis of CH
2
OO with (H
2
O)
n
(
n
= 1–4), the hydrolysis of CH
2
OO with (H
2
O)
3
is not negligible in atmospheric gas-phase chemistry as its rate is close to the rate of the CH
2
OO + H
2
O reaction. The calculated results also show that, in a clean atmosphere, the CH
2
OO + (H
2
O)
n
(
n
= 1–2) reaction competes well with the CH
2
OO + SO
2
reaction at 298 K when the concentrations of (H
2
O)
n
(
n
= 1–2) range from 20% relative humidity (RH) to 100% RH, and SO
2
is 2.46 × 10
11
molecules per cm
3
. Meanwhile, when the RH is higher than 40%, it is a new prediction that the CH
2
OO + (H
2
O)
3
reaction can also compete well with the CH
2
OO + SO
2
reaction at 298 K. Besides, Born–Oppenheimer molecular dynamics simulation results show that all the favorable channels of the CH
2
OO + (H
2
O)
n
(
n
= 1–3) reaction cannot react on a time scale of 100 ps in the
NVT
simulation. However, the
NVE
simulation results show that the CH
2
OO + (H
2
O)
3
reaction can be finished well at 8.5 ps, indicating that the gas phase reaction of CH
2
OO + (H
2
O)
3
is not negligible in the atmosphere. Overall, the present results have provided a definitive example of how the favorable hydrolysis of important atmospheric species with (H
2
O)
n
(
n
= 1–4) takes place, which will stimulate one to consider the favorable hydrolysis of water and water clusters with other Criegee intermediates and other important atmospheric species. |
---|---|
AbstractList | The hydrolysis reaction of CH
2
OO with water and water clusters is believed to be a dominant sink for the CH
2
OO intermediate in the atmosphere. However, the favorable route for the hydrolysis of CH
2
OO with water clusters is still unclear. Here global minimum searching using the Tsinghua Global Minimum program has been introduced to find the most stable geometry of the CH
2
OO⋯(H
2
O)
n
(
n
= 1–4) complex firstly. Then, based on these stable complexes, favorable hydrolysis of CH
2
OO with (H
2
O)
n
(
n
= 1–4) has been investigated using the quantum chemical method of CCSD(T)-F12a/cc-pVDZ-F12//B3LYP/6-311+G(2d,2p) and canonical variational transition state theory with small curvature tunneling. The calculated results have revealed that, although the contribution of CH
2
OO + (H
2
O)
2
is the most obvious in the hydrolysis of CH
2
OO with (H
2
O)
n
(
n
= 1–4), the hydrolysis of CH
2
OO with (H
2
O)
3
is not negligible in atmospheric gas-phase chemistry as its rate is close to the rate of the CH
2
OO + H
2
O reaction. The calculated results also show that, in a clean atmosphere, the CH
2
OO + (H
2
O)
n
(
n
= 1–2) reaction competes well with the CH
2
OO + SO
2
reaction at 298 K when the concentrations of (H
2
O)
n
(
n
= 1–2) range from 20% relative humidity (RH) to 100% RH, and SO
2
is 2.46 × 10
11
molecules per cm
3
. Meanwhile, when the RH is higher than 40%, it is a new prediction that the CH
2
OO + (H
2
O)
3
reaction can also compete well with the CH
2
OO + SO
2
reaction at 298 K. Besides, Born–Oppenheimer molecular dynamics simulation results show that all the favorable channels of the CH
2
OO + (H
2
O)
n
(
n
= 1–3) reaction cannot react on a time scale of 100 ps in the
NVT
simulation. However, the
NVE
simulation results show that the CH
2
OO + (H
2
O)
3
reaction can be finished well at 8.5 ps, indicating that the gas phase reaction of CH
2
OO + (H
2
O)
3
is not negligible in the atmosphere. Overall, the present results have provided a definitive example of how the favorable hydrolysis of important atmospheric species with (H
2
O)
n
(
n
= 1–4) takes place, which will stimulate one to consider the favorable hydrolysis of water and water clusters with other Criegee intermediates and other important atmospheric species. |
Author | Wen, Mingjie Wang, Zhiyin Liu, Shuai Makroni, Lily Muthiah, Balaganesh Lu, Yousong Zhang, Tianlei Wang, Zhuqing Wang, Rui |
Author_xml | – sequence: 1 givenname: Rui orcidid: 0000-0003-2106-2481 surname: Wang fullname: Wang, Rui organization: School of Chemical & Environment Science, Shaanxi University of Technology, Hanzhong, P. R. China, Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials – sequence: 2 givenname: Mingjie surname: Wen fullname: Wen, Mingjie organization: School of Chemical & Environment Science, Shaanxi University of Technology, Hanzhong, P. R. China, Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials – sequence: 3 givenname: Shuai surname: Liu fullname: Liu, Shuai organization: School of Chemical & Environment Science, Shaanxi University of Technology, Hanzhong, P. R. China – sequence: 4 givenname: Yousong surname: Lu fullname: Lu, Yousong organization: Key Laboratory for Macromolecular Science of Shaanxi Province, School of Chemistry & Chemical Engineering, Shaanxi Normal University, Xi’an, P. R. China – sequence: 5 givenname: Lily surname: Makroni fullname: Makroni, Lily organization: Key Laboratory for Macromolecular Science of Shaanxi Province, School of Chemistry & Chemical Engineering, Shaanxi Normal University, Xi’an, P. R. China – sequence: 6 givenname: Balaganesh orcidid: 0000-0003-2378-2204 surname: Muthiah fullname: Muthiah, Balaganesh organization: Department of Chemistry, National Taiwan University, Taipei 106, Taiwan – sequence: 7 givenname: Tianlei orcidid: 0000-0002-2096-6887 surname: Zhang fullname: Zhang, Tianlei organization: School of Chemical & Environment Science, Shaanxi University of Technology, Hanzhong, P. R. China, Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials – sequence: 8 givenname: Zhiyin surname: Wang fullname: Wang, Zhiyin organization: School of Chemical & Environment Science, Shaanxi University of Technology, Hanzhong, P. R. China – sequence: 9 givenname: Zhuqing surname: Wang fullname: Wang, Zhuqing organization: School of Chemical Engineering, Sichuan University of Science & Engineering, Zigong, P. R. China |
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CitedBy_id | crossref_primary_10_1002_smll_202306353 crossref_primary_10_1021_acs_jpca_3c03418 crossref_primary_10_1039_D3EM00554B crossref_primary_10_1021_jacs_3c00734 crossref_primary_10_1039_D3CP03172A crossref_primary_10_1002_cplu_202300354 |
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OO with water and water clusters is believed to be a dominant sink for the CH
2
OO intermediate in the atmosphere. However, the... |
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Title | The favorable routes for the hydrolysis of CH 2 OO with (H 2 O) n ( n = 1–4) investigated by global minimum searching combined with quantum chemical methods |
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