2019
DOI: 10.1021/acs.jpca.9b07651
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Theoretical Study of the Potential Energy Profile of the HBr+ + CO2 → HOCO+ + Br· Reaction

Abstract: Recent guided ion beam experiments have revealed interesting reaction dynamics of the HBr + + CO 2 → HOCO + + Br• reaction under different conditions. The hypothesis is that the predominant reaction mechanism depends on the collision energy between two reactants, the angular momentum of HBr + , and the spin− orbit coupling state of the system. The potential energy profile of the HBr + + CO 2 → HOCO + + Br• reaction is studied in this research to lay the groundwork for an ab initio molecular dynamics simulation… Show more

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Cited by 5 publications
(14 citation statements)
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“…As stated in the previous section, the potential energy profile (shown in Figure ) of the HBr + + CO 2 → HOCO + + Br reaction has been characterized by Sun et al and Shoji et al In Sun et al, the potential energy profile, including the reaction energy, the H-bonded intermediates (IM), and the van der Waals intermediates (v-IM), is characterized by the coupled cluster theory with complete basis set limit (CCSD­(T)/CBS , ). In a more recent study by Shoji et al, a transition state (TS) that connects the aforementioned intermediates has been identified at a similar level of theory, making the reaction potential energy profile double-welled.…”
Section: Methodsmentioning
confidence: 98%
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“…As stated in the previous section, the potential energy profile (shown in Figure ) of the HBr + + CO 2 → HOCO + + Br reaction has been characterized by Sun et al and Shoji et al In Sun et al, the potential energy profile, including the reaction energy, the H-bonded intermediates (IM), and the van der Waals intermediates (v-IM), is characterized by the coupled cluster theory with complete basis set limit (CCSD­(T)/CBS , ). In a more recent study by Shoji et al, a transition state (TS) that connects the aforementioned intermediates has been identified at a similar level of theory, making the reaction potential energy profile double-welled.…”
Section: Methodsmentioning
confidence: 98%
“…As stated in the previous section, the potential energy profile (shown in Figure ) of the HBr + + CO 2 → HOCO + + Br reaction has been characterized by Sun et al and Shoji et al In Sun et al, the potential energy profile, including the reaction energy, the H-bonded intermediates (IM), and the van der Waals intermediates (v-IM), is characterized by the coupled cluster theory with complete basis set limit (CCSD­(T)/CBS , ). In a more recent study by Shoji et al, a transition state (TS) that connects the aforementioned intermediates has been identified at a similar level of theory, making the reaction potential energy profile double-welled. Frankly, CCSD­(T) is infeasible for AIMD simulations and Shoji et al have systematically screened various inexpensive quantum mechanics methods (e.g., different combinations of single reference methods such as density functional theory (DFT) functionals and MP2, basis sets, and effective core potentials on Br) and suggested employing UMP2/cc-pVDZ/lanl08d for AIMD simulations due to its optimal accuracy/cost ratio.…”
Section: Methodsmentioning
confidence: 98%
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“…The potential energy and the AIMD are both generated at the MP2/cc-pVDZ/lanl08d level of theory. [48,49] new regiments of ab initio calculations to train these specific areas in the phase space [35,36] and/or the global ML potential energy surface (PES) would have to be iteratively retrained. [41,42,43,37] To our best knowledge, there has not been a ML method that has been developed to tackle the complexity of the phase space involved in a chemical reaction.…”
Section: Introductionmentioning
confidence: 99%
“…This figure shows that although the chemical space of interest in other ML works is able to sample the isomerization of two intermediates separated by a low transition state (star), it is not nearly enough for chemical reactions involving separated molecules. The potential energy and the AIMD are both generated at the MP2/cc-pVDZ/lanl08d level of theory [48,49].…”
mentioning
confidence: 99%