Stereodynamics study of the exchange reaction O(3P) + CH4→H + OCH3

doi:10.1088/1674-1056/22/6/068202

中国物理B ›› 2013, Vol. 22 ›› Issue (6): 68202-068202.doi: 10.1088/1674-1056/22/6/068202

• INTERDISCIPLINARY PHYSICS AND RELATED AREAS OF SCIENCE AND TECHNOLOGY • 上一篇下一篇

Stereodynamics study of the exchange reaction O(³P) + CH₄→H + OCH₃

程大海, 袁久闯, 杨天罡, 陈茂笃

School of Physics and Optoelectronic Technology, College of Advanced Science and Technology, Dalian University of Technology, Dalian 116024, China

收稿日期:2012-11-10 修回日期:2012-11-27 出版日期:2013-05-01 发布日期:2013-05-01
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 10604012 and 10974023) and the Program for Liaoning Excellent Talents in University, China (Grant No. LJQ2012002).

Stereodynamics study of the exchange reaction O(³P) + CH₄→H + OCH₃

Cheng Da-Hai (程大海), Yuan Jiu-Chuang (袁久闯), Yang Tian-Gang (杨天罡), Chen Mao-Du (陈茂笃)

School of Physics and Optoelectronic Technology, College of Advanced Science and Technology, Dalian University of Technology, Dalian 116024, China

Received:2012-11-10 Revised:2012-11-27 Online:2013-05-01 Published:2013-05-01
Contact: Chen Mao-Du E-mail:mdchen@dlut.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 10604012 and 10974023) and the Program for Liaoning Excellent Talents in University, China (Grant No. LJQ2012002).

摘要/Abstract

摘要： A new London-Eyring-Polanyi-Sato potential energy surface is employed in this work to study the stereo properties of the O(³P) + CH₄ → H + CH₃O reaction in its rovibrationally ground state using the quasiclassical trajectory method (QCT). Our calculations are performed at a range of collision energies, E_c = 1.5 eV~3.5 eV, and the excitation function obtained by the QCT method accords well with the experimental data. The product rotational polarization is calculated, and the product shows a strong rotational polarization in the centre-of-mass coordinate system. The orientation of the product rotational angular momenta is sensitive to the increase in collision energy, and the alignment of the product rotational angular momenta shows some of the properties of the heavy heavy-light mass combination reactions. In the isotopic substituted reaction study, when the H atoms in methane are replaced by D atoms, the rotational polarization is obviously reduced. The polarization-dependent differential cross section is also studied by this QCT calculation to provide detailed information about the rotational alignment and orientation of the product.

关键词: quasiclassical trajectory method, potential energy surface, product polarization, isotope effect

Abstract: A new London-Eyring-Polanyi-Sato potential energy surface is employed in this work to study the stereo properties of the O(³P) + CH₄ → H + CH₃O reaction in its rovibrationally ground state using the quasiclassical trajectory method (QCT). Our calculations are performed at a range of collision energies, E_c = 1.5 eV~3.5 eV, and the excitation function obtained by the QCT method accords well with the experimental data. The product rotational polarization is calculated, and the product shows a strong rotational polarization in the centre-of-mass coordinate system. The orientation of the product rotational angular momenta is sensitive to the increase in collision energy, and the alignment of the product rotational angular momenta shows some of the properties of the heavy heavy-light mass combination reactions. In the isotopic substituted reaction study, when the H atoms in methane are replaced by D atoms, the rotational polarization is obviously reduced. The polarization-dependent differential cross section is also studied by this QCT calculation to provide detailed information about the rotational alignment and orientation of the product.

Key words: quasiclassical trajectory method, potential energy surface, product polarization, isotope effect

中图分类号: (Atom and radical reactions; chain reactions; molecule-molecule reactions)

82.30.Cf

82.20.Fd (Collision theories; trajectory models) 82.20.Kh (Potential energy surfaces for chemical reactions)

程大海, 袁久闯, 杨天罡, 陈茂笃. Stereodynamics study of the exchange reaction O(³P) + CH₄→H + OCH₃[J]. 中国物理B, 2013, 22(6): 68202-068202.

Cheng Da-Hai (程大海), Yuan Jiu-Chuang (袁久闯), Yang Tian-Gang (杨天罡), Chen Mao-Du (陈茂笃). Stereodynamics study of the exchange reaction O(³P) + CH₄→H + OCH₃[J]. Chin. Phys. B, 2013, 22(6): 68202-068202.

参考文献 23

[1]	Andresen P and Luntz A C 1980 J. Chem. Phys. 72 5842
[2]	Garton D J, Minton T K, Troya D, Pascual R and Schatz G C 2003 J. Phys. Chem. A 107 4583
[3]	Kowalski A and Pranszke B 2004 Z. Naturforsch. A 59 517
[4]	Sweeney G M and McKendrick K G 1997 J. Chem. Phys. 106 9182
[5]	Sweeney G M, Watson A and McKendrick K G 1997 J. Chem. Phys. 106 9172
[6]	Zhang B and Liu K 2005 J. Phys. Chem. A 109 6791
[7]	Ausfelder F and McKendrick K G 2000 Prog. React. Kinet. Mec. 25 299
[8]	Troya D, Pascual R Z and Schatz G C 2003 J. Phys. Chem. A 107 10497
[9]	Troya D, Schatz G C, Garton D J, Brunsvold A L and Minton T K 2004 J. Chem. Phys. 120 731
[10]	Troya D and Garcia-Molina E 2005 J. Phys. Chem. A 109 3015
[11]	Martinez R, Enriquez P A, Puyuelo M P and Gonzalez M 2012 J. Phys. Chem. A 116 5026
[12]	Han K L, He G Z and Lou N Q 1993 Chem. Phys. Lett. 203 509
[13]	Zhang W Q, Li Y Z, Xu X S and Chen M D 2010 Chem. Phys. 367 115
[14]	Zhang W Q, Cong S L, Zhang C H, Xu X S and Chen M D 2009 J. Phys. Chem. A 113 4192
[15]	Chen M D, Han K L and Lou N Q 2003 J. Chem. Phys. 118 4463
[16]	Liu S L and Shi Y 2011 Chin. Phys. B 20 013404
[17]	Xiao J, Yang C L and Wang M S 2012 Chin. Phys. B 21 043101
[18]	Han K L, He G Z and Lou N Q 1996 J. Chem. Phys. 105 8699
[19]	Cheng D H, Yang T G and Chen M D 2013 J. Theor. Comput. Chem. 2 1250109
[20]	Liu Y F, Gao Y L, Zhai H S, Shi D H and Sun J F 2009 Int. J. Mol. Sci. 10 2146
[21]	Wang X B, Bennun M and Levine R D 1995 Chem. Phys. 197 1
[22]	Orrewing A J and Zare R N 1994 Ann. Rev. Phys. Chem. 45 315
[23]	Zhang W Q, Li Y Z, Xu X S and Chen M D 2010 Chem. Phys. 367 115

Stereodynamics study of the exchange reaction O(³P) + CH₄→H + OCH₃

Stereodynamics study of the exchange reaction O(³P) + CH₄→H + OCH₃

PDF (PC)

赞

可视化

摘要/Abstract

引用本文

使用本文

参考文献 23

相关文章 15

Metrics

本文评价

推荐阅读 0

[1]	Dong Liu(刘栋), Lulu Zhang(张路路), Juan Zhao(赵娟), Qin Zhang(张芹), Yuzhi Song(宋玉志), and Qingtian Meng(孟庆田). Quantum and quasiclassical dynamics of C($^{3} P$) + H$_{2}(^{1} \varSigma_{\text{g}}^+)\rightarrow H(^{2} S)$ + CH($^{2} \varPi$) reaction: Coriolis coupling effects and stereodynamics[J]. 中国物理B, 2022, 31(4): 43102-043102.
[2]	Yong Zhang(张勇), Xiugang Guo(郭秀刚), and Haigang Yang(杨海刚). A new global potential energy surface of the ground state of SiH₂⁺ (X²A₁) system and dynamics calculations of the Si⁺ + H₂ (v₀ = 2, j₀ = 0) → SiH⁺ + H reaction[J]. 中国物理B, 2022, 31(11): 113101-113101.
[3]	Wanrun Jiang(姜万润), Yuzhi Zhang(张与之), Linfeng Zhang(张林峰), and Han Wang(王涵). Accurate Deep Potential model for the Al-Cu-Mg alloy in the full concentration space[J]. 中国物理B, 2021, 30(5): 50706-050706.
[4]	彭亚, 蒋仲安, 陈举师. Surface for methane combustion: O(³P)+CH₄→OH+CH₃[J]. 中国物理B, 2020, 29(7): 73401-073401.
[5]	翟红生, 梁广雷, 丁俊霞, 刘玉芳. Isotope effect and Coriolis coupling effect forthe Li + H(D)Cl→LiCl + H(D) reaction[J]. 中国物理B, 2019, 28(5): 53401-053401.
[6]	顾跃凤, 黄云霞, 李传亮, 杨晓华. Collision of cold CaF molecules: Towards evaporative cooling[J]. 中国物理B, 2019, 28(3): 33401-033401.
[7]	童群超, 吕健, 高朋越, 王彦超. The CALYPSO methodology for structure prediction[J]. 中国物理B, 2019, 28(10): 106105-106105.
[8]	王玉生, 贾敏, 张巧丽, 宋晓燕, 杨大鹏. Ab initio investigation of excited state dual hydrogen bonding interactions and proton transfer mechanism for novel oxazoline compound[J]. 中国物理B, 2019, 28(10): 103105-103105.
[9]	魏惠琳, 刘晓军. Theoretical study of the radiative decay processes in H⁺(D⁺, T⁺)-Be collisions[J]. 中国物理B, 2018, 27(12): 123101-123101.
[10]	冯立强, 李文亮, 刘辉. Laser phase effect on asymmetric harmonic distribution in H₂⁺[J]. 中国物理B, 2017, 26(4): 44206-044206.
[11]	李琳, 董顺乐. Intrinsic product polarization and branch ratio in theS(¹D, ³P)+HD reaction on three electronic states[J]. 中国物理B, 2016, 25(9): 93401-093401.
[12]	王伟, 于永江, 赵刚, 杨传路. Effects of collision energy and rotational quantum number on stereodynamics of the reactions: H(²S)+NH(v=0, j=0, 2, 5, 10)→N(⁴S)+H₂[J]. 中国物理B, 2016, 25(8): 83402-083402.
[13]	张路路, 宋玉志, 高守宝, 张媛, 孟庆田. Accurate double many-body expansion potential energy surface of HS₂(A²A') by scaling the external correlation[J]. 中国物理B, 2016, 25(5): 53101-053101.
[14]	米鸿, 韦世豪, 段香梅, 潘孝胤. Catalytic reduction of N₂O by CO over Pt_lAu_m^- clusters:A first-principles study[J]. 中国物理B, 2015, 24(9): 98201-098201.
[15]	宋玉志, 张媛, 张路路, 高守宝, 孟庆田. Globally accurate ab initio based potential energy surface of H₂O⁺(X⁴A")[J]. 中国物理B, 2015, 24(6): 63101-063101.