Determination of intramolecular isotope effects in the Be+(2P3/2) + HD reaction
Abstract
Isotope effects in the Be+(2P3/2) + HD reaction were investigated using an integrated ion trap and high-resolution time-of-flight mass spectrometer at a collision energy of 285 K (Ecoll/kB). The total rate constant was measured to be (1.4 ± 0.1) × 10−9 cm3/s, consistent with predictions from classical capture theory. The branching ratio of BeD+ + H to BeH+ + D was determined for the first time and found to be 3.7 ± 0.6, indicating a significant isotope effect. Comparisons with the pairwise energy model and phase space theory suggest that the reaction does not proceed through a purely abstraction or insertion mechanism. Time-dependent quantum dynamics calculations further underscore the importance of accurately describing short-range interactions to reproduce the observed branching behavior. These results establish a well-characterized benchmark system for studying isotope effects and reaction mechanisms in ion–molecule collisions under quantum-state control.
Article Details
Journal Info
The Journal of Chemical Physics
American Institute of Physics
Authors (12)
Yongxu Peng
State Key Laboratory of Quantum Functional Materials, Department of Chemistry, and Center for Advanced Light Source, Southern University of Science and Technology 1 , Shenzhen, Guangdong 518055,
Ziwei Wang
Yue Xiao
Zongao Song
State Key Laboratory of Quantum Functional Materials, Department of Chemistry, and Center for Advanced Light Source, Southern University of Science and Technology 1 , Shenzhen, Guangdong 518055,
Xin Wang
Mengyang Li
Advanced Catalysis Research Group, RIKEN Center for Sustainable Resource Science, 2-1 Hirosawa, Wako, Saitama 351-0198, Japan
Zhiqiang Li
Key Laboratory of Green Chemistry & Technology, Ministry of Education, College of Chemistry
Tao Wang
Yurun Xie
State Key Laboratory of Quantum Functional Materials, Department of Chemistry, and Center for Advanced Light Source, Southern University of Science and Technology 1 , Shenzhen, Guangdong 518055,
Yafu Guan
State Key Laboratory of Chemical Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences 2 , Dalian 116023,
Bin Zhao
Tiangang Yang
State Key Laboratory of Quantum Functional Materials, Department of Chemistry, and Center for Advanced Light Source, Southern University of Science and Technology 1 , Shenzhen, Guangdong 518055,