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240903s2024 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.27500
|2 doi
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|a eng
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|a Yang, Dongzheng
|e verfasserin
|4 aut
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|a Full-dimensional coupled-channel statistical approach to atom-triatom systems and applications to H/D + O3 reaction
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|c 2024
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|a Text
|b txt
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|a ƒaComputermedien
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|2 rdamedia
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|a ƒa Online-Ressource
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|a Date Revised 08.11.2024
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2024 Wiley Periodicals LLC.
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|a The statistical quantum model (SQM), which assumes that the reactivity is controlled by entrance/exit channel quantum capture probabilities, is well suited for chemical reactions with a long-lived intermediate complex. In this work, a time-independent coupled-channel implementation of the SQM approach is developed for atom-triatom systems in full dimensionality. As SQM treats the capture dynamics quantum mechanically, it is capable of handling quantum effects such as tunneling. A detailed study of the H/D + O3 capture dynamics was performed by applying the newly developed SQM method on an accurate global potential energy surface. Agreement with previous ring polymer molecular dynamics (RPMD) results on the same potential energy surface is excellent except for very low temperatures. The SQM results are also in reasonably good agreement with available experimental rate coefficients. The strong H/D kinetic isotope effect underscores the dominant role of quantum tunneling under an entrance channel barrier at low temperatures
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|a Journal Article
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|a atom‐triatom reactions
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4 |
|a capture model
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|a complex‐forming reaction
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| 650 |
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4 |
|a quantum statistical model
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| 700 |
1 |
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|a Guo, Hua
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 45(2024), 32 vom: 15. Dez., Seite 2941-2948
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnas
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|g volume:45
|g year:2024
|g number:32
|g day:15
|g month:12
|g pages:2941-2948
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|u http://dx.doi.org/10.1002/jcc.27500
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