Theoretical Study on Stereodynamics of Reactions of N(2D)+H2→NH+H and N(2D)+D2→ND+D

被引：2

作者：

Yue, Xian-fang ^{[1
]}

Cheng, Jie ^{[1
]}

Feng, Hai-ran ^{[1
]}

Li, Hong ^{[1
]}

Wu, Emilia L. ^{[2
]}

机构：

[1] Jining Univ, Dept Phys & Informat Engn, Qufu 273155, Peoples R China

[2] Univ Minnesota, Dept Mat Sci & Chem Engn, Minneapolis, MN 55455 USA

来源：

CHINESE JOURNAL OF CHEMICAL PHYSICS | 2010年 / 23卷 / 04期

关键词：

Stereodynamics; Quasi-classical trajectory method; Vector correlation; Polarization-dependent differential cross-section; Isotopic effect; POTENTIAL-ENERGY SURFACE; CLASSICAL TRAJECTORY CALCULATIONS; PRODUCT ROTATIONAL POLARIZATION; ORDER SYMPLECTIC INTEGRATION; N(D-2)+H-2 REACTION; WAVE-PACKET; STATE DISTRIBUTIONS; CHEMICAL-REACTIONS; REACTION DYNAMICS; CROSS-SECTIONS;

D O I：

10.1088/1674-0068/23/04/381-386

中图分类号：

O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];

学科分类号：

070203 ; 070304 ; 081704 ; 1406 ;

摘要：

The vector correlations between products and reagents for the title reactions have been calculated by the quasi-classical trajectory method at a collision energy of 21.32 kJ/mol on an accurate potential energy surface of Ho et al. (J. Chem. Phys. 119, 3063 (2003)). The peaks of the product angular distribution are found to be in both backward and forward directions for the two title reactions. The product rotational angular momentum is not only aligned, but also oriented along the negative direction of y-axis . These theoretical results are in good agreement with recent experimental findings for the two title reactions. The isotopic effect is also revealed and primarily attributed to the difference of the mass factor in the two title reactions.

引用

页码：381 / 386

页数：6

共 50 条

[1] Quasi-classical trajectory study of the N(2D) + H2 → NH + H and N(2D) + D2 → ND plus D reactions: Vector correlation
Yue, Xian-Fang
Zhang, Yong-Qiang
Feng, Hai-Ran
Wu, Emilia L.
[J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2010, 955 (1-3): : 61 - 65
[2] Experimental and theoretical studies of the N(2D) + H2 and D2 reactions
Nunez-Reyes, Dianailys
Bray, Cedric
Hickson, Kevin M.
Larregaray, Pascal
Bonnet, Laurent
Gonzalez-Lezana, Tomas
[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2020, 22 (41) : 23609 - 23617
[3] Stereodynamics study of reactions N(2D)+HD → NH plus D and ND plus H
Yue Xian-Fang
Cheng Jie
Li Hong
Zhang Yong-Qiang
Wu, Emilia L.
[J]. CHINESE PHYSICS B, 2010, 19 (04)
[4] Stereodynamics study of reactions N(~2D)+HD→NH+D and ND+H
岳现房
程杰
李宏
张永强
Emilia L.Wu
[J]. Chinese Physics B, 2010, 19 (04) : 225 - 230
[5] Theoretical study of stereodynamics for the N + H2/D2/T2 reactions
Li Yong-Qing
Zhao Jin-Feng
Zhang Yong-Jia
Chi Xiao-Lin
Ding Yong
Ma Feng-Cai
[J]. CHINESE PHYSICS B, 2014, 23 (12)
[6] N(~2D)+H2→NH+H反应的矢量相关研究
岳现房
[J]. 济宁学院学报, 2009, 30 (06) : 12 - 14
[7] A quantum-mechanical study of the dynamics of the N(2D)+H2→NH+H reaction
Honvault, P
Launay, JM
[J]. JOURNAL OF CHEMICAL PHYSICS, 1999, 111 (15): : 6665 - 6667
[8] Influence of Isotope Effects on Product Polarizations of N(~2D)+D2, N(~2D)+H2 and N(~2D)+HD Reactive Systems
NIE Shan-shan1 and CHU Tian-shu1
2. Institute for Computational Sciences and Engineering
[J]. Chemical Research in Chinese Universities, 2012, 28 (05) : 897 - 902
[9] Influence of Isotope Effects on Product Polarizations of N(2D)+D2, N(2D)+H2 and N(2D) plus HD Reactive Systems
Nie Shan-shan
Chu Tian-shu
[J]. CHEMICAL RESEARCH IN CHINESE UNIVERSITIES, 2012, 28 (05) : 897 - 902
[10] QUASI-CLASSICAL TRAJECTORY STUDY OF THE REACTIONS N(2D) WITH H2, D2, AND HD
Yue, Xian-Fang
Cheng, Jie
Zhang, Hong
[J]. JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY, 2010, 9 (05): : 919 - 924

← 1 2 3 4 5 →