Zobrazeno 1 - 10
of 217
pro vyhledávání: '"F J, Aoiz"'
Publikováno v:
The Journal of Chemical Physics. 158
Reactive and elastic cross-sections, and rate coefficients, have been calculated for the S(1D)+ D2 (v=0, j=0) reaction using a modified hyperspherical quantum reactive scattering method. The considered collision energy ranges from the ultracold regim
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::446416da3031d0fad7be1dd976d05c30
https://doi.org/10.1063/5.0147182
https://doi.org/10.1063/5.0147182
Publikováno v:
Nature Communications, Vol 7, Iss 1, Pp 1-8 (2016)
Propensity for a given Λ-doublet level is a common feature in many chemical reactions, but has so far remained unexplained. Here, the authors show how to predict computationally those propensities and relate them to the reaction mechanism on concurr
Externí odkaz:
https://doaj.org/article/0bb3342f6fca4b8f898b4fc94b09001f
Autor:
Yury V. Suleimanov, Alexandre Zanchet, F. J. Aoiz, Pablo G. Jambrina, E. Verdasco, M. Menéndez
Publikováno v:
The Journal of Physical Chemistry A. 123:7920-7931
In the past decade, ring polymer molecular dynamics (RPMD) has emerged as a very efficient method to determine thermal rate coefficients for a great variety of chemical reactions. This work presents the application of this methodology to study the O(
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::939873b363d839ed85d1cee64c9ac8d3
https://doi.org/10.1021/acs.jpca.9b06695
https://doi.org/10.1021/acs.jpca.9b06695
Autor:
J. R. Goicoechea, E. Verdasco, Pablo G. Jambrina, Alexander Zanchet, F. J. Aoiz, Marcelino Agúndez, M. Menéndez, A. Veselinova
Publikováno v:
Digital.CSIC. Repositorio Institucional del CSIC
instname
Astron Astrophys
instname
Astron Astrophys
13 pags., 3 figs., 1 tab.
The reaction between atomic oxygen and molecular hydrogen is an important one in astrochemistry as it regulates the abundance of the hydroxyl radical and serves to open the chemistry of oxygen in diverse astronomical en
The reaction between atomic oxygen and molecular hydrogen is an important one in astrochemistry as it regulates the abundance of the hydroxyl radical and serves to open the chemistry of oxygen in diverse astronomical en
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5ae7a8d07910785d67e2f82785077a02
http://hdl.handle.net/10261/257940
http://hdl.handle.net/10261/257940
Publikováno v:
The Journal of chemical physics. 154(12)
Shape resonances appear when the system is trapped in an internuclear potential well after tunneling through a barrier. They manifest as peaks in the collision energy dependence of the cross section (excitation function), and in many cases, their pre
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::01936df2814d31522438cb68665b6acd
https://pubmed.ncbi.nlm.nih.gov/33810659
https://pubmed.ncbi.nlm.nih.gov/33810659
Publikováno v:
Digital.CSIC. Repositorio Institucional del CSIC
instname
instname
11 pags., 6 figs. -- This article is part of the themed collection: Festschrift for Peter Toennies - New Horizons in the Dynamics of Molecules: from Gases to Surfaces
The excitation functions (reaction cross-section as a function of collision en
The excitation functions (reaction cross-section as a function of collision en
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d0a4410ba2993707a9e9fd5813cf4b55
http://hdl.handle.net/10261/261141
http://hdl.handle.net/10261/261141
Publikováno v:
Physical chemistry chemical physics : PCCP. 22(43)
Scattering resonances are pure quantum effects that appear whenever the collision energy matches the energy of a quasi-bound state of the intermolecular complex. Here we show that rotational quenching of HF(j = 1, 2) with H is strongly influenced by
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6d33575410548f877dad1acf46e74e8d
https://pubmed.ncbi.nlm.nih.gov/33140788
https://pubmed.ncbi.nlm.nih.gov/33140788
Publikováno v:
The Journal of Physical Chemistry A. 122:2739-2750
This work presents scattering calculations for the O(3P) + N2(1Σ) → NO(2Π) + N(4S) and for the O(3P) + HCl(1Σ) → OH(2Π) + Cl(2P) reactions with a focus on the prediction of the Λ-doublet populations in which NO and OH are produced. Both reac
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1dccf5d1e5810fc511ad11ca58e8b985
https://doi.org/10.1021/acs.jpca.7b11826
https://doi.org/10.1021/acs.jpca.7b11826
Publikováno v:
Chemical Science. 9:4837-4850
A natural generalization of the classical deflection function, the functional dependence of the deflection angle on the angular momentum (or the impact parameter), is the joint probability density function of these two quantities, revealing the corre
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3c4cf08d4865ebe59f75eb2ad210abcf
https://doi.org/10.1039/c7sc05489k
https://doi.org/10.1039/c7sc05489k
Publikováno v:
Physical Chemistry Chemical Physics. 19:16433-16445
In spite of its importance in the Hg atmospheric chemistry, the dynamics of the Hg + Br2 → HgBr + Br reaction is poorly understood. In this article, we have carried out a comprehensive study of the reaction mechanism of this reaction by means of qu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c99aca7fd02cf56d808b94e05166d057
https://doi.org/10.1039/c7cp01871a
https://doi.org/10.1039/c7cp01871a