Mechanism and electronic transition in the Cl + O3 → ClO + O2 reaction: On the fly dynamics simulations with multi-reference potentials

被引：9

作者：

Kalinowski, Jaroslaw ^{[1
]}

Rasanen, Markku ^{[1
]}

Gerber, Robert Benny ^{[1
,2
,3
]}

机构：

[1] Univ Helsinki, Dept Chem, Phys Chem Lab, FI-00014 Helsinki, Finland

[2] Hebrew Univ Jerusalem, Inst Chem, IL-91904 Jerusalem, Israel

[3] Univ Calif Irvine, Irvine, CA 92697 USA

来源：

CHEMICAL PHYSICS LETTERS | 2012年 / 535卷

基金：

美国国家科学基金会;

关键词：

NONADIABATIC MOLECULAR-DYNAMICS; PLESSET PERTURBATION TREATMENT; INTERACTION WAVE-FUNCTIONS; AB-INITIO; CHLORINE ATOM; PHOTODISSOCIATION DYNAMICS; BASIS-SETS; SIMULATIONS; OZONE; SURFACE;

D O I：

10.1016/j.cplett.2012.03.068

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A mechanistic study of the reaction Cl + O-3 -> ClO + O-2 at the high level of multi-reference DET-MRPT2 theory for both the static reaction path and the dynamics is presented. It is found that a spin-flip takes place along the computed dynamical path, a point neglected in previous studies. The time scale of the spin-flip is estimated from the dynamics. The algorithmic improvements that make possible the high-level multi-reference dynamics simulation are briefly discussed. (C) 2012 Elsevier B. V. All rights reserved.

引用

页码：44 / 48

页数：5

共 36 条

[21] Surface fluorinated anatase TiO2 nanosheets for NO deep oxidation in O3 / H2 O2 system: Enhanced mechanism and oxidation characteristics
Meng, Fanyu
Ling, Chuanlai
Xu, Xiaotian
Zhang, Shule
SEPARATION AND PURIFICATION TECHNOLOGY, 2024, 346
[22] Theoretical studies of the reactions of O(3P) with halogenated methyl (I) -: Reaction mechanism of the O(3P)+CH2Cl reaction
Hou, H
Wang, BS
Gu, YS
SCIENCE IN CHINA SERIES B-CHEMISTRY, 1999, 42 (05): : 479 - 484
[23] Sensing Mechanism of H2O, NH3, and O2 on the Stability-Improved Cs2Pb(SCN)2Br2 Surface: A Quantum Dynamics Investigation
Zhang, Bing
Wang, Xiaogang
Yang, Yang
Hu, Bin
Tong, Lei
Liu, Ying
Zhao, Li
Lu, Qiang
ACS OMEGA, 2021, 6 (37): : 24244 - 24255
[24] Reactions and Reaction Rate of Atmospheric SO2 and O3- (H2O)n Collisions via Molecular Dynamics Simulations
Bork, Nicolai
Loukonen, Ville
Vehkamaki, Hanna
JOURNAL OF PHYSICAL CHEMISTRY A, 2013, 117 (15): : 3143 - 3148
[25] Tight-binding quantum chemical molecular dynamics simulations for the elucidation of chemical reaction dynamics in SiC etching with SF6/O2 plasma
Ito, Hiroshi
Kuwahara, Takuya
Kawaguchi, Kentaro
Higuchi, Yuji
Ozawa, Nobuki
Kubo, Momoji
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2016, 18 (11) : 7808 - 7819
[26] Quasiclassical trajectory studies of 18O(3P) + NO2 isotope exchange and reaction to O2 + NO on D0 and D1 potentials
Fu, Bina
Zhang, Dong H.
Bowman, Joel M.
JOURNAL OF CHEMICAL PHYSICS, 2013, 139 (02):
[27] A theoretical study on the reaction mechanism and kinetics of allyl alcohol (CH2 = CHCH2OH) with ozone (O3) in the atmosphere
Elakiya, C.
Shankar, R.
Vijayakumar, S.
Kolandaivel, P.
MOLECULAR PHYSICS, 2017, 115 (07) : 895 - 911
[28] Model of electronic-vibrational kinetics of the O3 and O2 photolysis products in the middle atmosphere: applications to water vapour retrievals from SABER/TIMED 6.3 μm radiance measurements
Yankovsky, Valentine
Manuilova, Rada
Babaev, Alexander
Feofilov, Artem
Kutepov, Alexander
INTERNATIONAL JOURNAL OF REMOTE SENSING, 2011, 32 (11) : 3065 - 3078
[29] Dynamics of Reaction CH3CHI + O2 Investigated via Infrared Emission of Products CO, CO2, and OH
Ji, Ya-Tsang
Lee, Yuan-Pern
JOURNAL OF PHYSICAL CHEMISTRY A, 2021, 125 (38): : 8373 - 8385
[30] Computational study on the bifurcation mechanism in the H2CO-+CH3Cl → CH 3 CH 2 O + Cl-/H2CO+CH3+Cl- reaction: The importance of intramolecular vibrational redistributions
Murakami, Tatsuhiro
Matsumoto, Naoki
Takayanagi, Toshiyuki
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2025, 1240

← 1 2 3 4 →