2014
DOI: 10.1063/1.4894069
|View full text |Cite
|
Sign up to set email alerts
|

Communication: Rigorous quantum dynamics of O + O2 exchange reactions on an ab initio potential energy surface substantiate the negative temperature dependence of rate coefficients

Abstract: State-to-state reaction dynamics of 18 O+ 32 O 2 studied by a time-dependent quantum wavepacket method

Help me understand this report

Search citation statements

Order By: Relevance

Paper Sections

Select...
2
2

Citation Types

3
50
3

Year Published

2015
2015
2025
2025

Publication Types

Select...
9

Relationship

0
9

Authors

Journals

citations
Cited by 38 publications
(56 citation statements)
references
References 45 publications
3
50
3
Order By: Relevance
“…[46][47][48] It has a flat shoulder in the channels region, instead of a reef. This surface already allowed to improve temperature dependence of the atom-exchange rates in O 2 + O collisions [43][44][45] and may help to resolve some of the issues discussed above.…”
Section: Discussionmentioning
confidence: 99%
See 1 more Smart Citation
“…[46][47][48] It has a flat shoulder in the channels region, instead of a reef. This surface already allowed to improve temperature dependence of the atom-exchange rates in O 2 + O collisions [43][44][45] and may help to resolve some of the issues discussed above.…”
Section: Discussionmentioning
confidence: 99%
“…This effect was discussed in detail in our recent paper 30 and is also consistent with recent work on atom-exchange process in O 2 + O collisions, where significant isotope effects were observed and attributed to scattering resonances in O 3 alone, without any bath gas involved. [42][43][44][45] However, for rigorous description of this effect in symmetric and asymmetric isotopomers of both singly and doubly substituted isotopologues, the dimensionally reduced 2D model of O 3 is insufficient. It appears to be too rough.…”
Section: Discussionmentioning
confidence: 99%
“…Currently triatomic systems can be handled routinely 1 even when the reactants form a long-lived complex. 2,3,4 There are techniques that allow complete description of four-atomic systems 5,6,7 . The most complex system for which fully quantum mechanical state-to-state reaction probabilities have been obtained so far is the six-atomic CH4 + H → CH3 + H2 (R1) reaction, 8,9,10 but even there the total angular momentum is restricted to 0.…”
Section: Introductionmentioning
confidence: 99%
“…Examples include surfaces for isomerization reactions of small polyatomic molecules, 1-3 for molecule-molecule interactions, 4,5 and very accurate surfaces for several triatomic and tetra-atomic molecules. 2,6 One example is a new and rather accurate potential energy surface (PES) of O 3 that has already been used recently to improve our understanding of the O atom exchange processes O + O 2 → O 2 + O, [7][8][9][10] and of the ozone forming recombination reaction 11 O + O 2 ⇔ O 3 * +bath gas − −−−−−− → O 3 .…”
Section: Introductionmentioning
confidence: 99%