Influence of collision energy on the dynamics of the reaction H (2S) + NH (X3Σ−) → N (4S) + H2 (X1Σg+) by the state-to-state quantum mechanical study

• Published in: Theoretical chemistry accounts Vol. 133; no. 6
• Main Authors: Yao, Cui-Xia, Zhang, Pei-Yu, Duan, Zhi-Xin, Zhao, Guang-Jiu
• Format: Journal Article
• Language: English
• Published: Berlin/Heidelberg Springer Berlin Heidelberg 01.06.2014
• Subjects: Atomic/Molecular Structure and Spectra; Chemistry; Chemistry and Materials Science; Inorganic Chemistry; Organic Chemistry; Physical Chemistry; Regular Article; Theoretical and Computational Chemistry; State-to-state; Wave packet; Differential cross sections; H + NH; H2; Nitrogen; GPU

State-to-state time-dependent quantum dynamics calculations have been carried out to study the abstraction processes in the title reaction for the first time. The ab initio potential energy surface of the lowest quartet electronic state of the system recently reported by Zhai et al. (J Chem Phys 135...