A theoretician's view of the Ce+ mediated activation of the NH bond in ammonia

Article ID	Journal	Published Year	Pages	File Type
5394995	Computational and Theoretical Chemistry	2011	9 Pages	PDF

Abstract

âº Ce+ mediated activation of the NH bond in ammonia is a typical 'two-state reaction' (TSR). âº Hydrogen-elimination reaction of ammonia is favorable to the thermodynamics but is unfavorable to the dynamics. âº A full natural bond orbital analysis was performed to understand of the activation of the NH bond. âº Crossing points between the potential energy surfaces are located using different methods. âº The large value of PISC estimated shows that the ISC occurs with a great probability.

Keywords

Spin–orbit coupling (SOC)Minimum energy crossing point (MECP)Reaction mechanism Density functional theory (DFT)

Related Topics

Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry

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A theoretician's view of the Ce+ mediated activation of the NH bond in ammonia

Authors

Wei-Peng Ma, Yong-Cheng Wang, Ling-Ling Lv, Yan-Zi Jin, Jing-Yan Nian, Da-Fang Ji, Cui-Lan Wang, Mao-Ji La, Xiao-Bin Wang, Qian Wang,