Quantum reaction dynamics of C(1D) + HD → CH(CD) plus D(H) on the ground state potential energy surface

被引：8

作者：

Sun, Zhao-Peng ^{[1
]}

Zhao, Wen-Kai ^{[1
]}

Yang, Chuan-Lu ^{[1
]}

机构：

[1] Ludong Univ, Sch Phys & Optoelect Engn, Hong Qi Zhong Lu 186, Yantai 264025, Shandong, Peoples R China

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2017年 / 117卷 / 21期

基金：

中国国家自然科学基金;

关键词：

integral cross section; molecular reaction dynamics; quantum wave packet; POTENTIAL-ENERGY SURFACE; CLASSICAL TRAJECTORY CALCULATIONS; MOLECULAR-BEAM EXPERIMENTS; REACTION PROBABILITIES; BRANCHING RATIOS; WAVE-PACKET; SCATTERING; H-2; EXPANSION;

D O I：

10.1002/qua.25431

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：

We present accurate quantum dynamic calculations of the reaction C(D-1) + HD on the latest version of the 1(1)A' potential energy surface [Zhang et al., J. Chem. Phys. 140, 234301 (2014)]. Using a Chebyshev real wave packet method with full Coriolis coupling, we obtain the initial state-specified (v(i)=0, j(i)=0)) reaction probabilities, integral cross sections, and rate constants. The resulting probabilities display oscillatory structures due to numerous long-lived resonances supported by the deep potential well. The calculated rate constants and CD/CH product branching ratio at room temperature are in reasonably good agreement with the experimental measurements.

引用

页数：7

共 47 条

[1]

[Anonymous], 1974, The Spectroscopy of Flames

[2] Dynamics of insertion reactions of H2 molecules with excited atoms [J].

Aoiz, F. J. ;

Banares, L. ;

Herrero, V. J. .

JOURNAL OF PHYSICAL CHEMISTRY A, 2006, 110 (46) :12546-12565

[3] Dynamics of the insertion reaction C(1D)+H2:: A comparison of crossed molecular beam experiments with quasiclassical trajectory and quantum mechanical scattering calculations [J].

Balucani, N ;

Capozza, G ;

Cartechini, L ;

Bergeat, A ;

Bobbenkamp, R ;

Casavecchia, P ;

Aoiz, FJ ;

Bañares, L ;

Honvault, P ;

Bussery-Honvault, B ;

Launay, JM .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2004, 6 (21) :4957-4967

[4] Dynamics of the C(1D)+H2 reaction: A comparison of crossed molecular beam experiments with quantum mechanical and quasiclassical trajectory calculations on the first two singlet (11A′ and 11A") potential energy surfaces [J].

Balucani, Nadia ;

Casavecchia, Piergiorgio ;

Aoiz, F. J. ;

Banares, Luis ;

Launay, Jean-Michel ;

Bussery-Honvault, Beatrice ;

Honvault, Pascal .

MOLECULAR PHYSICS, 2010, 108 (3-4) :373-380

[5] Quasi-classical trajectory calculations on a fast analytic potential energy surface for the C(1D)+H2 reaction [J].

Bañares, L ;

Aoiz, FJ ;

Vázquez, SA ;

Ho, TS ;

Rabitz, H .

CHEMICAL PHYSICS LETTERS, 2003, 374 (3-4) :243-251

[6] Quantum mechanical and quasi-classical trajectory study of the C(1D)+H2 reaction dynamics [J].

Bañares, L ;

Aoiz, FJ ;

Honvault, P ;

Bussery-Honvault, B ;

Launay, JM .

JOURNAL OF CHEMICAL PHYSICS, 2003, 118 (02) :565-568

[7]

Becker K. H., 1992, J CHEM PHYS, V96, P2509

[8] A crossed-beam study of the reaction C(1D)+H2(X1Σ+,υ=0)→CH(X2Π,υ′)+H(2S) [J].

Bergeat, A ;

Cartechini, L ;

Balucani, N ;

Capozza, G ;

Phillips, LF ;

Casavecchia, P ;

Volpi, GG ;

Bonnet, L ;

Rayez, JC .

CHEMICAL PHYSICS LETTERS, 2000, 327 (3-4) :197-202

[9] A study of the C(1D)+H2→CH+H reaction:: Global potential energy surface and quantum dynamics [J].

Bussery-Honvault, B ;

Honvault, P ;

Launay, JM .

JOURNAL OF CHEMICAL PHYSICS, 2001, 115 (23) :10701-10708

[10] Evolution of quantum system in order domain of Chebyshev operator [J].

Chen, RQ ;

Guo, H .

JOURNAL OF CHEMICAL PHYSICS, 1996, 105 (09) :3569-3578

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