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	Theoretical Investigations of Spin Orbit Coupling and Kinetics in Reaction W + NH3 -> N WH3
	Si, Yubing ; Zhang, Weiwei ; Zhao, Yi ; Zhao Y(赵仪)
	2012-03-15
关键词	TRANSITION-METAL CATIONS MULTIREFERENCE PERTURBATION-THEORY TRANSLATIONAL ENERGY-DEPENDENCE DENSITY-FUNCTIONAL THEORY PHASE ION CHEMISTRY C-H ACTIVATION 2-STATE REACTIVITY GAS-PHASE AMMONIA ACTIVATION THERMOCHEMICAL KINETICS
英文摘要	The hydrogen-transfer reaction of W + NH3 incorporates four possible diabatic reaction pathways along with septet, quintet, triplet, and singlet states. The intersystem crossings thus play an important role in the reaction mechanisms. In this work, ab initio and DFT methods are used to determine all possible intermediates, transition states, products, and intersystem crossing points as well as the spin orbit couplings. The mechanism of hydrogen elimination is further revealed by the natural bond orbital analysis. From the rate constants yielded by a nonadiabatic transition state theory, we find that two intersystem crossings significantly change the reaction pathways. Finally, we suggest a feasible reaction pathway with exothermicity 72.8 kcal/mol, which is consistent with the experimental measurements.; National Science Foundation of China [20833004, 21073146, 21133007]
语种	英语
出版者	AMER CHEMICAL SOC
内容类型	期刊论文
源URL	[http://dx.doi.org/10.1021/jp212319p]
专题	化学化工－已发表论文
推荐引用方式 GB/T 7714	Si, Yubing,Zhang, Weiwei,Zhao, Yi,et al. Theoretical Investigations of Spin Orbit Coupling and Kinetics in Reaction W + NH3 -> N WH3[J],2012.
APA	Si, Yubing,Zhang, Weiwei,Zhao, Yi,&赵仪.(2012).Theoretical Investigations of Spin Orbit Coupling and Kinetics in Reaction W + NH3 -> N WH3..
MLA	Si, Yubing,et al."Theoretical Investigations of Spin Orbit Coupling and Kinetics in Reaction W + NH3 -> N WH3".(2012).

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