Quasi-classical trajectory study of the isotope effect on the stereodynamics in the reaction H(2S)+CH(X2π v=0,j=1)→C(1D)+H2(X1Σg+)

被引：9

作者：

Wang Yun-Hui ^{[1
]}

Xiao Chuan-Yun ^{[1
]}

Deng Kai-Ming ^{[1
]}

Lu Rui-Feng ^{[1
]}

机构：

[1] Nanjing Univ Sci & Technol, Dept Appl Phys, Nanjing 210094, Jiangsu, Peoples R China

来源：

CHINESE PHYSICS B | 2014年 / 23卷 / 04期

基金：

中国国家自然科学基金;

关键词：

quasi-classical trajectory; stereodynamics; isotope effects; product polarization; PRODUCT ROTATIONAL POLARIZATION; POTENTIAL-ENERGY SURFACE; QUANTUM WAVE-PACKET; CROSS-SECTION; DYNAMICS; H-2; ATOMS; C(D-1)+H-2; ALIGNMENT; BEAM;

D O I：

10.1088/1674-1056/23/4/043401

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The isotope effect on the stereodynamic properties in the title reaction is investigated by a quasi-classical trajectory ( QCT) method on the 11A 0 potential energy surface at a collision energy of 23.06 kcal/mol. The angular distributions P ( q r), P ( f r), P ( q r, f r), and the polarization-dependent generalized differential cross sections are calculated, which demonstrate the observable influences on the rotational polarization of the product by the isotopic substitution of H with D.

引用

下载

页数：6

共 50 条

[1] Quasi-classical trajectory study of the isotope effect on the stereodynamics in the reaction H(~2S) + CH(X~2Π;u= 0,j= 1) → C(~1D) + H2(X~1Σg~+)
王允辉
肖传云
邓开明
陆瑞锋
Chinese Physics B, 2014, 23 (04) : 244 - 249
[2] Quantum wave packet and quasiclassical trajectory studies of the reaction H(2S) + CH(X2; v=0, j=1) C(1D)+H2(X1 σg+): Coriolis coupling effects and stereodynamics
Lu, Ruifeng
Wang, Yunhui
Deng, Kaiming
JOURNAL OF COMPUTATIONAL CHEMISTRY, 2013, 34 (20) : 1735 - 1742
[3] A crossed-beam study of the reaction C(1D)+H2(X1Σ+,υ=0)→CH(X2Π,υ′)+H(2S)
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
[4] Dynamics studies of the Li(2S) + H2(X1Σg+) → LiH (X1Σ+ ) + H(2S) reaction by time-dependent wave packet and quasi-classical trajectory methods
Song, Jimei
Zhu, Ziliang
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2020, 1173
[5] Quasi-Classical Trajectory Study of the N(2D) + H2(X1ΣG+) → NH(X3Σ-) + H(2S) Reaction Based on an Analytical Potential Energy Surface
Yang, Chuan-Lu
Wang, Li-Zhi
Wang, Mei-Shan
Ma, Xiao-Guang
JOURNAL OF PHYSICAL CHEMISTRY A, 2013, 117 (01): : 3 - 8
[6] Analytical potential energy surface and quasi-classical dynamics for the reaction LiH(X, 1Σ+)+H(2S)→Li(2S)+H2(X, 1Σg+)
Dunne, LJ
Murrell, JN
Jemmer, P
CHEMICAL PHYSICS LETTERS, 2001, 336 (1-2) : 1 - 6
[7] A QCT study of the microscopic mechanisms proceeding via the ground PES of the O(1D)+H2 (X1Σg+)→OH(X2Π)+H(2S) reaction
Hernando, J
Sayós, R
González, M
CHEMICAL PHYSICS LETTERS, 2003, 380 (1-2) : 123 - 134
[8] Energy and rotation-dependent stereodynamics of H(2S) + NH(a1Δ) → H2(X1Σg+) + N(2D) reaction
Li, Yong-Qing
Yang, Yun-Fan
Yu, Yang
Zhang, Yong-Jia
Ma, Feng-Cai
CHINESE PHYSICS B, 2016, 25 (02)
[9] Adiabatic and Nonadiabatic State-to-State Quantum Dynamics for O(1D) + H2(X1Σg+, vi = ji=0) → OH(X2Π, vf, jf) + H(2S) Reaction
Lin, Shi Ying
Guo, Hua
JOURNAL OF PHYSICAL CHEMISTRY A, 2009, 113 (16): : 4285 - 4293
[10] A global potential energy surface for H2S+(X 4A") and quasi-classical trajectory study of the S+(4S) + H2(X1Σg+) reaction
Song, Y. Z.
Zhang, Y.
Gao, S. B.
Meng, Q. T.
Wang, C. K.
Ballester, M. Y.
MOLECULAR PHYSICS, 2018, 116 (01) : 129 - 141

← 1 2 3 4 5 →