Affiliation:
1. Hefei National Research Center for Physical Sciences at the Microscale and Department of Modern Physics, University of Science and Technology of China 1 , Hefei 230026, China
2. National Key Laboratory of Computational Physics, Institute of Applied Physics and Computational Mathematics 2 , 100088 Beijing China
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.
Funder
National Key Research and Development Program of China
National Natural Science Foundation of China
Strategic Priority Research Program of Chinese Academy of Sciences
CAS Pioneer Hundred Talents Program
USTC Research Funds of the Double First-Class Initiative
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy