Vector correlations study of the reaction N(D-2) + H-2(X-1 Sigma(+)(g)) -> NH(a(1)Delta) + H(S-2) with different collision energies and reagent vibration excitations

doi:10.1088/1674-1056/24/11/113402

	Vector correlations study of the reaction N(D-2) + H-2(X-1 Sigma(+)(g)) -> NH(a(1)Delta) + H(S-2) with different collision energies and reagent vibration excitations
	Li Yong-Qing 1,2; Zhang Yong-Jia 2; Zhao Jin-Feng 1,2; Zhao Mei-Yu 3; Ding Yong 2
刊名	CHINESE PHYSICS B
	2015-11-01
卷号	24 期号:11
关键词	Vector Correlations Vibrational Excitation Differential Cross Section Stereodynamics Rotational Polarization
ISSN号	1674-1056
DOI	10.1088/1674-1056/24/11/113402
文献子类	Article
英文摘要	Vector correlations of the reaction N(D-2) + H-2(X1 Sigma(+)(g)) -> NH(a(1)Delta) + H(S-2) are studied based on a recent DMBE-SEC PES for the first excited state of NH2 [J. Phys. Chem. A 1149644 (2010)] by using a quasi-classical trajectory method. The effects of collision energy and the reagent initial vibrational excitation on cross section and product polarization are investigated for v = 0-5 and j = 0 states in a wide collision energy range (10-50 kcal/mol). The integral cross section could be increased by H-2 vibration excitation remarkably based on the DMBE-SEC PES. The different phenomena of differential cross sections with different collision energies and reagent vibration excitations are explained. Particularly, the NH molecules are scattered mainly in the backward hemisphere at low vibration quantum number and evolve from backward to forward direction with increasing vibration quantum number, which could be explained by the fact that the vibrational excitation enlarges the H-H distance in the entrance channel, thus enhancing the probability of collision between N atom and H atom. A further study on product polarization demonstrates that the collision energy and vibrational excitation of the reagent remarkably influence the distributions of P (theta(r)), P (phi(r)), and P (theta(r), phi(r)).
WOS关键词	POTENTIAL-ENERGY SURFACE ; ELECTRONIC GROUND-STATE ; BASIS-SET LIMIT ; WAVE-PACKET ; REACTION DYNAMICS ; NH2 ; EXTRAPOLATION ; DISTRIBUTIONS ; DISSOCIATION ; CONSTANTS
WOS研究方向	Physics
语种	英语
出版者	IOP PUBLISHING LTD
WOS记录号	WOS:000366944000024
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/171542]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
通讯作者	Li Yong-Qing
作者单位	1.Chinese Acad Sci, State Key Lab Mol React Dynam, Dalian Inst Chem Phys, Dalian 116023, Peoples R China 2.Liaoning Univ, Dept Phys, Shenyang 110036, Peoples R China 3.Harbin Inst Technol, Inst Theoret Simulat Chem, Acad Fundamental & Interdisciplinary Sci, Harbin 150080, Peoples R China
推荐引用方式 GB/T 7714	Li Yong-Qing,Zhang Yong-Jia,Zhao Jin-Feng,et al. Vector correlations study of the reaction N(D-2) + H-2(X-1 Sigma(+)(g)) -> NH(a(1)Delta) + H(S-2) with different collision energies and reagent vibration excitations[J]. CHINESE PHYSICS B,2015,24(11).
APA	Li Yong-Qing,Zhang Yong-Jia,Zhao Jin-Feng,Zhao Mei-Yu,&Ding Yong.(2015).Vector correlations study of the reaction N(D-2) + H-2(X-1 Sigma(+)(g)) -> NH(a(1)Delta) + H(S-2) with different collision energies and reagent vibration excitations.CHINESE PHYSICS B,24(11).
MLA	Li Yong-Qing,et al."Vector correlations study of the reaction N(D-2) + H-2(X-1 Sigma(+)(g)) -> NH(a(1)Delta) + H(S-2) with different collision energies and reagent vibration excitations".CHINESE PHYSICS B 24.11(2015).