State-to-state quantum dynamics of O + O2 isotope exchange reactions reveals nonstatistical behavior at atmospheric conditions

被引：66

作者：

Sun, Zhigang ^{[2
,3
]}

Liu, Lan ^{[2
,3
]}

Lin, Shi Ying ^{[1
]}

Schinke, Reinhard ^{[4
]}

Guo, Hua ^{[1
]}

Zhang, Dong H. ^{[2
,3
]}

机构：

[1] Univ New Mexico, Dept Chem & Chem Biol, Albuquerque, NM 87131 USA

[2] Chinese Acad Sci, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

[3] Chinese Acad Sci, Ctr Theoret & Computat Chem, Dalian Inst Chem Phys, Dalian 116023, Peoples R China

[4] Max Planck Inst Dynam & Selbstorg, D-37073 Gottingen, Germany

来源：

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA | 2010年 / 107卷 / 02期

基金：

中国国家自然科学基金;

关键词：

complex-forming reactions; isotope effects; ozone; reactive scattering; POTENTIAL-ENERGY SURFACE; O+O-2 EXCHANGE-REACTION; DEPENDENT WAVE-PACKET; REACTIVE SCATTERING; METASTABLE STATES; STATISTICAL-MODEL; RATE COEFFICIENTS; OZONE FORMATION; ISOTOPE; RESONANCES;

D O I：

10.1073/pnas.0911356107

中图分类号：

O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];

学科分类号：

07 ; 0710 ; 09 ;

摘要：

The O + O-2 exchange reaction is a prerequisite for the formation of ozone in Earth's atmosphere. We report here state-to-state differential and integral cross sections for several O + O-2 isotope-exchange reactions obtained by dynamically exact quantum scattering calculations at collision energies relevant to atmospheric conditions. These reactions are shown to be highly nonstatistical, evidenced by dominant forward scattering and deviation of the integral cross section from the statistical limit. Mechanistic analyses revealed that the nonstatistical channel is facilitated by short-lived osculating resonances. The theoretical results provided an in-depth interpretation of a recent molecular beam experiment of the exchange reaction and shed light on the initial step of ozone recombination.

引用

页码：555 / 558

页数：4

共 50 条

[21] A new potential energy surface of the OH2+ system and state-to-state quantum dynamics studies of the O++ H2 reaction
Li, Wentao
Yuan, Jiuchuang
Yuan, Meiling
Zhang, Yong
Yao, Minghai
Sun, Zhigang
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2018, 20 (02) : 1039 - 1050
[22] Empirical model of the state-to-state dynamics in near-resonant hyperthermal X(+)+H2O charge-transfer reactions
Dressler, RA
Bastian, MJ
Levandier, DJ
Murad, E
INTERNATIONAL JOURNAL OF MASS SPECTROMETRY AND ION PROCESSES, 1996, 159 : 245 - 256
[23] Low temperature state-to-state vibrational kinetics of O + N2(v) and N + O2(v) collisions (vol 571, 111937, 2023)
Armenise, I.
CHEMICAL PHYSICS, 2024, 576
[24] O-O2 state-to-state vibrational relaxation and dissociation rates based on quasiclassical calculations
Esposito, Fabrizio
Armenise, Iole
Capitta, Giulia
Capitelli, Mario
CHEMICAL PHYSICS, 2008, 351 (1-3) : 91 - 98
[25] Quantum dynamics of 16O+36O2 and 18O+32O2 exchange reactions
Rao, T. Rajagopala
Guillon, G.
Mahapatra, S.
Honvault, P.
JOURNAL OF CHEMICAL PHYSICS, 2015, 142 (17):
[26] State-to-state rate constants for relaxation of highly vibrationally excited O-2 and implications for its atmospheric fate
Rogaski, CA
Mack, JA
Wodtke, AM
FARADAY DISCUSSIONS, 1995, 100 : 229 - 251
[27] A QUASICLASSICAL TRAJECTORY STUDY OF THE STATE-TO-STATE DYNAMICS OF H+H2O-]OH+H2
SCHATZ, GC
COLTON, MC
GRANT, JL
JOURNAL OF PHYSICAL CHEMISTRY, 1984, 88 (14): : 2971 - 2977
[28] Separation of uranium from (U, Th)O2 and (U, PU)O2 by solid state reactions route
Keskar, M
Mudher, KDS
Venugopal, V
JOURNAL OF NUCLEAR MATERIALS, 2005, 336 (01) : 40 - 46
[29] Impacts of atmospheric state uncertainty on O2 measurement requirements for the ASCENDS mission
Crowell, S.
Rayner, P.
Zaccheo, S.
Moore, B.
ATMOSPHERIC MEASUREMENT TECHNIQUES, 2015, 8 (07) : 2685 - 2697
[30] Huge Quantum Symmetry Effect in the O + O2 Exchange Reaction
Rao, Tanimineni Rajagopala
Guillon, Gregoire
Mahapatra, Susanta
Honvault, Pascal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2015, 6 (04): : 633 - 636

← 1 2 3 4 5 →