Pathways of two-body dissociation of BrCNq+ (q = 2, 3) induced by electron collision

Wenchao Zhao; Congcong Jia; Lei Chen; Xiaoqing Hu; Enliang Wang; Yong Wu; Jianguo Wang; Xu Shan; Xiangjun Chen

doi:10.1063/5.0176189

Pathways of two-body dissociation of BrCNq+ (q = 2, 3) induced by electron collision

J Chem Phys. 2023 Dec 7;159(21):214302. doi: 10.1063/5.0176189.

Authors

Wenchao Zhao¹, Congcong Jia², Lei Chen¹, Xiaoqing Hu², Enliang Wang¹, Yong Wu², Jianguo Wang², Xu Shan¹, Xiangjun Chen¹

Affiliations

¹ Hefei National Research Center for Physical Sciences at the Microscale and Department of Modern Physics, University of Science and Technology of China, Hefei 230026, China.
² National Key Laboratory of Computational Physics, Institute of Applied Physics and Computational Mathematics, 100088 Beijing China.

PMID: 38038201
DOI: 10.1063/5.0176189

Abstract

Pathways of two-body fragmentation of BrCNq+ (q = 2, 3) have been explored by combined experimental and theoretical studies. In the experiment, the BrCN molecule is ionized by 1 keV electron impact and the created fragment ions are detected using an ion momentum imaging spectrometer. Six two-body fragmentation channels are identified. By measuring the momentum vectors of the fragment ions, the kinetic energy release (KER) distributions for these channels have been determined. Theoretically, the potential energy curves of BrCNq+ (q = 2, 3) as a function of Br-C and C-N internuclear distances are calculated by the complete active space self-consistent field method. By comparing the measured KER and theoretical predictions, pathways for the fragmentation channels are assigned. The relative branching ratios of the channels are also determined.