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.
Skip Nav Destination
Article navigation
7 December 2023
Research Article|
December 01 2023
Pathways of two-body dissociation of BrCNq+ (q = 2, 3) induced by electron collision
Wenchao Zhao
;
Wenchao Zhao
(Data curation, Investigation, Software, Writing – original draft, Writing – review & editing)
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
Search for other works by this author on:
Congcong Jia
;
Congcong Jia
(Formal analysis, Investigation, Software, Writing – review & editing)
2
National Key Laboratory of Computational Physics, Institute of Applied Physics and Computational Mathematics
, 100088 Beijing China
Search for other works by this author on:
Lei Chen
;
Lei Chen
(Data curation)
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
Search for other works by this author on:
Xiaoqing Hu
;
Xiaoqing Hu
a)
(Software, Writing – review & editing)
2
National Key Laboratory of Computational Physics, Institute of Applied Physics and Computational Mathematics
, 100088 Beijing China
Search for other works by this author on:
Enliang Wang
;
Enliang Wang
b)
(Funding acquisition, Investigation, Methodology, Project administration, Supervision, Writing – review & editing)
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
b)Author to whom correspondence should be addressed: [email protected]
Search for other works by this author on:
Yong Wu
;
Yong Wu
(Conceptualization, Funding acquisition, Supervision, Writing – review & editing)
2
National Key Laboratory of Computational Physics, Institute of Applied Physics and Computational Mathematics
, 100088 Beijing China
Search for other works by this author on:
Jianguo Wang;
Jianguo Wang
(Conceptualization, Project administration, Supervision, Writing – review & editing)
2
National Key Laboratory of Computational Physics, Institute of Applied Physics and Computational Mathematics
, 100088 Beijing China
Search for other works by this author on:
Xu Shan
;
Xu Shan
c)
(Data curation, Funding acquisition, Project administration, Supervision, Writing – review & editing)
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
Search for other works by this author on:
Xiangjun Chen
Xiangjun Chen
(Conceptualization, Funding acquisition, Investigation, Project administration, Supervision, Writing – review & editing)
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
Search for other works by this author on:
b)Author to whom correspondence should be addressed: [email protected]
a)
Electronic mail: [email protected]
c)
Electronic mail: [email protected]
J. Chem. Phys. 159, 214302 (2023)
Article history
Received:
September 11 2023
Accepted:
November 06 2023
Citation
Wenchao Zhao, Congcong Jia, Lei Chen, Xiaoqing Hu, Enliang Wang, Yong Wu, Jianguo Wang, Xu Shan, Xiangjun Chen; Pathways of two-body dissociation of BrCNq+ (q = 2, 3) induced by electron collision. J. Chem. Phys. 7 December 2023; 159 (21): 214302. https://doi.org/10.1063/5.0176189
Download citation file:
Pay-Per-View Access
$40.00
Sign In
You could not be signed in. Please check your credentials and make sure you have an active account and try again.
Citing articles via
DeePMD-kit v2: A software package for deep potential models
Jinzhe Zeng, Duo Zhang, et al.
CREST—A program for the exploration of low-energy molecular chemical space
Philipp Pracht, Stefan Grimme, et al.
Freezing point depression of salt aqueous solutions using the Madrid-2019 model
Cintia P. Lamas, Carlos Vega, et al.
Related Content
Ion-pair dissociations of BrCN by electron impacts
Chin. J. Chem. Phys. (February 2019)
Nonadiabatic photofragmentation dynamics of BrCN−
J. Chem. Phys. (August 2014)
Dissociative attachment to ClCN and BrCN
J. Chem. Phys. (December 2006)
Fragmentation of SO2q+ (q = 2–4) induced by 1 keV electron collision
J. Chem. Phys. (February 2023)
Systematical study on photodissociation dynamics of BrCN from 225 nm to 260 nm
Chin. J. Chem. Phys. (February 2022)