A time-dependent quantum dynamical study of the O(3P) + D2+ → OD+ + D reaction

被引：4

作者：

Zhang, Ai-jie ^{[1
]}

Zang, Kai-lu ^{[1
]}

Jia, Jian-feng ^{[1
]}

Wu, Hai-shun ^{[1
]}

Yi-Wang ^{[2
]}

Zhao, Guang-jiu ^{[3
]}

机构：

[1] Shanxi Normal Univ, Sch Chem & Mat Sci, Minist Educ, Key Lab Magnet Mol & Magnet Informat Mat, Linfen 041004, Peoples R China

[2] Dalian Polytech Univ, Sch Biol Engn, Dalian 116034, Peoples R China

[3] Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

来源：

CHEMICAL PHYSICS LETTERS | 2017年 / 676卷

基金：

中国国家自然科学基金;

关键词：

Taguchi M-32 statistical design; Granulation process; Oil-drop route; Mesoporous materials; Texture characteristics; REACTIVE SCATTERING; ENERGIES;

D O I：

10.1016/j.cplett.2017.03.026

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：

The O(P-3) + D-2(+) -> OD+ + D reaction is studied using time-dependent wave packet method on the ground 1(2)A" potential energy surface developed by Paniagua et al. (2014). Initial-state-resolved reaction probabilities, integral cross sections (ICSs) and rate constants are obtained within the centrifugal sudden approximation. The present quantum ICS of O(P-3) + D-2(+) reaction is larger than the BO-CS O(P-3) + H-2(+) result in the low collision energy range. Moreover, the calculated ICS of O(P-3) + D-2(+) reaction is smaller than the experimental result. (C) 2017 Elsevier B.V. All rights reserved.

引用

页码：77 / 81

页数：5

共 43 条

[31] Experimental and theoretical studies of the O(3P)+C2H4 reaction dynamics: Collision energy dependence of branching ratios and extent of intersystem crossing [J].

Fu, Bina ;

Han, Yong-Chang ;

Bowman, Joel M. ;

Leonori, Francesca ;

Balucani, Nadia ;

Angelucci, Luca ;

Occhiogrosso, Angela ;

Petrucci, Raffaele ;

Casavecchia, Piergiorgio .

JOURNAL OF CHEMICAL PHYSICS, 2012, 137 (22)

[32] Collision-induced dissociation in (He, H2+(v=0-2; j=0-3)) system: A time-dependent quantum mechanical investigation [J].

Kolakkandy, Sujitha ;

Giri, Kousik ;

Sathyamurthy, N. .

JOURNAL OF CHEMICAL PHYSICS, 2012, 136 (24)

[33] Fully coupled (J > 0) time-dependent wave-packet calculations using hyperspherical coordinates for the H + O2 reaction on the CHIPR potential energy surface [J].

Ghosh, Sandip ;

Sharma, Rahul ;

Adhikari, Satrajit ;

Varandas, Antonio J. C. .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2019, 21 (36) :20166-20176

[34] Low-Temperature Synchrotron Photoionization Study of 2-Methyl-3-buten-2-ol (MBO) Oxidation Initiated by O(3P) Atoms in the 298-650 K Range [J].

Fathi, Yasmin ;

Price, Chelsea ;

Meloni, Giovanni .

JOURNAL OF PHYSICAL CHEMISTRY A, 2017, 121 (15) :2936-2950

[35] Quantum dynamics study of the X + O2 reactions on the CHIPR potential energy surface: X = Mu, H, D, T [J].

Teixidor, Marc Moix ;

Varandas, Antonio J. C. .

CHEMICAL PHYSICS LETTERS, 2015, 638 :61-65

[36] Quantum state-to-state dynamics of C(3P) + H2(X1Σg+) → CH(2Π) + H(2S) reaction based on a new CH2 (X3A′′) potential energy surface [J].

Zhao, Juan ;

Yue, Daguang ;

Liu, Dong ;

Gao, Shang ;

Wang, Lifei ;

Zhang, Lulu .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2025, 27 (09) :4858-4870

[37] Spin-orbit transitions in the N+(3P JA)+H2 → NH+(X2Π, 4Σ-) + H(2S) reaction, using adiabatic and mixed quantum-adiabatic statistical approaches [J].

Gomez-Carrasco, Susana ;

Felix-Gonzalez, Daniel ;

Aguado, Alfredo ;

Roncero, Octavio .

JOURNAL OF CHEMICAL PHYSICS, 2022, 157 (08)

[38] Asymptotic normalization coefficients from the 15N(3He, d)16O reaction and the astrophysical factor for the 15N(p, γ)16O capture [J].

Burjan, V. ;

Bem, R. ;

Cherubini, S. ;

Gagliardi, C. A. ;

Hons, Z. ;

La Cognata, M. ;

Kroha, V. ;

Mrazek, J. ;

Mukhamedzhanov, A. M. ;

Novak, J. ;

Piskor, S. ;

Pizzone, R. G. ;

Plunkett, A. ;

Romano, S. ;

Simeckova, E. ;

Spitaleri, C. ;

Trache, L. ;

Tribble, R. E. ;

Tumino, A. ;

Vincour, J. .

FRONTIERS IN NUCLEAR STRUCTURE, ASTROPHYSICS, AND REACTIONS: FINUSTAR 2, 2008, 1012 :323-+

[39] Isotope-Dependent Rotational States Distributions Enhanced by Dynamic Resonance States: A Comparison Study of the F plus HD → HF(VHF=2) + D and F + H2 → HF(VHF=2) + H Reaction [J].

Wang, Tao ;

Yang, Tiangang ;

Xiao, Chunlei ;

Sun, Zhigang ;

Huang, Long ;

Dai, Dongxu ;

Yang, Xueming ;

Zhang, Dong H. .

JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2014, 5 (17) :3049-3055

[40] Time-dependent quantum wave packet and quasiclassical trajectory studies of the Au(2S) + H2(X1 n-ary sumation +g) → AuH(X1 n-ary sumation +g) + H(2S) reaction [J].

Yuan, Jiuchuang ;

Cheng, Dahai ;

Sun, Zhigang ;

Chen, Maodu .

MOLECULAR PHYSICS, 2014, 112 (22) :2945-2953

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