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  1. Article ; Online: Universal behavior in complex-mediated reactions: Dynamics of S(1D) + o-D2 → D + SD at low collision energies.

    Lara, Manuel / Jambrina, P G / Aoiz, F J

    The Journal of chemical physics

    2023  Volume 158, Issue 18

    Abstract: 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 regime, ...

    Abstract 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 regime, where only one partial wave is open, up to the Langevin regime, where many of them contribute. This work presents the extension of the quantum calculations, which in a previous study were compared with the experimental results, down to energies in the cold and ultracold domains. Results are analyzed and compared with the universal case of the quantum defect theory by Jachymski et al. [Phys. Rev. Lett. 110, 213202 (2013)]. State-to-state integral and differential cross sections are also shown covering the ranges of low-thermal, cold, and ultracold collision energy regimes. It is found that at E/kB < 1 K, there are substantial departures from the expected statistical behavior and that dynamical features become increasingly important with decreasing collision energy, leading to vibrational excitation.
    Language English
    Publishing date 2023-05-08
    Publishing country United States
    Document type Journal Article
    ZDB-ID 3113-6
    ISSN 1089-7690 ; 0021-9606
    ISSN (online) 1089-7690
    ISSN 0021-9606
    DOI 10.1063/5.0147182
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  2. Article ; Online: Dynamical effects on the O(

    Veselinova, A / Menéndez, M / González-Sánchez, L / Zanchet, A / Aoiz, F J / Jambrina, P G

    Physical chemistry chemical physics : PCCP

    2024  Volume 26, Issue 8, Page(s) 6752–6762

    Abstract: The O( ...

    Abstract The O(
    Language English
    Publishing date 2024-02-22
    Publishing country England
    Document type Journal Article
    ZDB-ID 1476244-4
    ISSN 1463-9084 ; 1463-9076
    ISSN (online) 1463-9084
    ISSN 1463-9076
    DOI 10.1039/d3cp05510h
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  3. Article ; Online: Signature of shape resonances on the differential cross sections of the S(

    Jambrina, P G / Lara, Manuel / Aoiz, F J

    The Journal of chemical physics

    2021  Volume 154, Issue 12, Page(s) 124304

    Abstract: 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 ... ...

    Abstract 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 presence can be observed experimentally. High-resolution crossed-beam experiments on the S(
    Language English
    Publishing date 2021-04-02
    Publishing country United States
    Document type Journal Article
    ZDB-ID 3113-6
    ISSN 1089-7690 ; 0021-9606
    ISSN (online) 1089-7690
    ISSN 0021-9606
    DOI 10.1063/5.0042967
    Database MEDical Literature Analysis and Retrieval System OnLINE

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    In stock of ZB MED Bonn / Germany

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  4. Article ; Online: The F + HD(v = 0, 1; j = 0, 1) reactions: stereodynamical properties of orbiting resonances.

    Sáez-Rábanos, V / Verdasco, J E / Aoiz, F J / Herrero, V J

    Physical chemistry chemical physics : PCCP

    2021  Volume 23, Issue 13, Page(s) 8002–8012

    Abstract: The excitation functions (reaction cross-section as a function of collision energy) of the F + HD(v = 0, 1; j = 0, 1) benchmark system have been calculated in the 0.01-6 meV collision energy interval using a time-independent hyperspherical quantum ... ...

    Abstract The excitation functions (reaction cross-section as a function of collision energy) of the F + HD(v = 0, 1; j = 0, 1) benchmark system have been calculated in the 0.01-6 meV collision energy interval using a time-independent hyperspherical quantum dynamics methodology. Special attention has been paid to orbiting resonances, which bring about detailed information on the three-atom interaction during the reactive encounter. The location of the resonances depends on the rovibrational state of the reactants HD(v,j), but is the same for the two product channels HF + D and DF + H, as expected for these resonances that are linked to the van der Waals well at the entrance. The resonance intensities depend both on the entrance and on the exit channels. The peak intensities for the HF + D channel are systematically larger than those for DF + H. Vibrational excitation leads to an increase of the peak intensity by more than an order of magnitude, but rotational excitation has a less drastic effect. It deceases the resonance intensity of the F + HD(v = 1) reaction, but increases somewhat that of F + HD(v = 0). Polarization of the rotational angular momentum with respect to the initial velocity reveals intrinsic directional preferences in the F + HD(v = 0, 1; j = 1) reactions that are manifested in the resonance patterns. The helicities (Ω = 0, Ω = ±1) possible for j = 1 contribute to the resonances, but that from Ω± 1 is, in general, dominant and in some cases exclusive. It corresponds to a preferential alignment of the HD internuclear axis perpendicular to the initial direction of approach and, thus, to side-on collisions. This work also shows that external preparation of the reactants, following the intrinsic preferences, would allow the enhancement or reduction of specific resonance features, and would be of great help for their eventual experimental detection.
    Language English
    Publishing date 2021-01-22
    Publishing country England
    Document type Journal Article
    ZDB-ID 1476244-4
    ISSN 1463-9084 ; 1463-9076
    ISSN (online) 1463-9084
    ISSN 1463-9076
    DOI 10.1039/d0cp05425a
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  5. Article: Angular momentum-scattering angle quantum correlation: a generalized deflection function.

    Jambrina, P G / Menéndez, M / Aoiz, F J

    Chemical science

    2018  Volume 9, Issue 21, Page(s) 4837–4850

    Abstract: 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 ... ...

    Abstract 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 correlation between them. It provides, at a glance, detailed information about the reaction mechanisms and how changes in the impact parameter affect the product angular distribution. It is also useful to predict the presence of quantum phenomena such as interference. However, the classical angular momentum-scattering angle correlation function has a limited use whenever quantum effects become important. Rigorously speaking, there is not a quantum equivalent of the classical joint distribution, as the differential cross section depends on the coherences between the different values of
    Language English
    Publishing date 2018-04-26
    Publishing country England
    Document type Journal Article
    ZDB-ID 2559110-1
    ISSN 2041-6539 ; 2041-6520
    ISSN (online) 2041-6539
    ISSN 2041-6520
    DOI 10.1039/c7sc05489k
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  6. Article ; Online: Unveiling shape resonances in H + HF collisions at cold energies.

    Jambrina, P G / González-Sánchez, L / Lara, M / Menéndez, M / Aoiz, F J

    Physical chemistry chemical physics : PCCP

    2020  Volume 22, Issue 43, Page(s) 24943–24950

    Abstract: 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 the ... ...

    Abstract 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 the presence of two resonance peaks, leading to up to a two-fold increase in the thermal rate coefficients at the low temperatures characteristic of the interstellar medium. Our results show that each resonance peak is formed by a cluster of shape resonances, each of them characterized by the same value of the orbital angular momentum but different values of the total angular momentum. The relative intensity of these resonances depends on the relative geometry of the incoming reactants, and our results predict that by changing the alignment of the HF rotational angular momentum it is possible to decompose the resonance peaks, disentangling the underlying resonance pattern and the contribution of different total angular momenta to the resonance.
    Language English
    Publishing date 2020-11-03
    Publishing country England
    Document type Journal Article
    ZDB-ID 1476244-4
    ISSN 1463-9084 ; 1463-9076
    ISSN (online) 1463-9084
    ISSN 1463-9076
    DOI 10.1039/d0cp04885b
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  7. Article ; Online: The dynamics of the Hg + Br

    Jambrina, P G / Menéndez, M / Aoiz, F J

    Physical chemistry chemical physics : PCCP

    2017  Volume 19, Issue 25, Page(s) 16433–16445

    Abstract: In spite of its importance in the Hg atmospheric chemistry, the dynamics of the Hg + ... ...

    Abstract In spite of its importance in the Hg atmospheric chemistry, the dynamics of the Hg + Br
    Language English
    Publishing date 2017-06-28
    Publishing country England
    Document type Journal Article
    ZDB-ID 1476244-4
    ISSN 1463-9084 ; 1463-9076
    ISSN (online) 1463-9084
    ISSN 1463-9076
    DOI 10.1039/c7cp01871a
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  8. Article: Quantum study of reaction O(

    Veselinova, A / Agúndez, M / Goicoechea, J R / Menéndez, M / Zanchet, A / Verdasco, E / Jambrina, P G / Aoiz, F J

    Astronomy and astrophysics

    2021  Volume 648

    Abstract: 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 environments. However, the existence ... ...

    Abstract 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 environments. However, the existence of a high activation barrier in the reaction with ground state oxygen atoms limits its efficiency in cold gas. In this study we calculate the dependence of the reaction rate coefficient on the rotational and vibrational state of H
    Language English
    Publishing date 2021-04-15
    Publishing country Germany
    Document type Journal Article
    ZDB-ID 1458466-9
    ISSN 1432-0746 ; 0004-6361
    ISSN (online) 1432-0746
    ISSN 0004-6361
    DOI 10.1051/0004-6361/202140428
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  9. Article ; Online: New Stress Test for Ring Polymer Molecular Dynamics: Rate Coefficients of the O(

    Menéndez, M / Jambrina, P G / Zanchet, A / Verdasco, E / Suleimanov, Y V / Aoiz, F J

    The journal of physical chemistry. A

    2019  Volume 123, Issue 37, Page(s) 7920–7931

    Abstract: 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( ...

    Abstract 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(
    Language English
    Publishing date 2019-09-10
    Publishing country United States
    Document type Journal Article
    ISSN 1520-5215
    ISSN (online) 1520-5215
    DOI 10.1021/acs.jpca.9b06695
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  10. Article ; Online: How reactant polarization can be used to change the effect of interference on reactive collisions.

    Jambrina, P G / Menéndez, M / Zanchet, A / García, E / Aoiz, F J

    Physical chemistry chemical physics : PCCP

    2019  Volume 21, Issue 26, Page(s) 14012–14022

    Abstract: It is common knowledge that integral and differential cross sections (DCSs) are strongly dependent on the spatial distribution of the molecular axis of the reactants. Hence, by controlling the axis distribution, it is possible to either promote or hinder ...

    Abstract It is common knowledge that integral and differential cross sections (DCSs) are strongly dependent on the spatial distribution of the molecular axis of the reactants. Hence, by controlling the axis distribution, it is possible to either promote or hinder the yield of products into specific final states or scattering angles. This idea has been successfully implemented in experiments by polarizing the internuclear axis before the reaction takes place, either by manipulating the rotational angular distribution or by the Stark effect in the presence of an orienting field. When there is a dominant reaction mechanism, characterized by a set of impact parameters and angles of attack, it is expected that a preparation that helps the system to reach the transition state associated with that mechanism will promote the reaction, whilst a different preparation would generally impair the reaction. However, when two or more competing mechanisms via interference contribute to the reaction into specific scattering angles and final states, it is not evident which would be the effect of changing the axis preparation. To address this problem, throughout this article we have simulated the effect that different experimental preparations have on the DCSs for the H + D2 reaction at relatively high energies, for which it has been shown that several competing mechanisms give rise to interference that shapes the DCS. To this aim, we have extended the formulation of the polarization dependent DCS to calculate polarization dependent generalized deflection functions of ranks greater than zero. Our results show that interference is very sensitive to changes in the internuclear axis preparation, and that the shape of the DCS can be controlled exquisitely.
    Language English
    Publishing date 2019-01-14
    Publishing country England
    Document type Journal Article
    ZDB-ID 1476244-4
    ISSN 1463-9084 ; 1463-9076
    ISSN (online) 1463-9084
    ISSN 1463-9076
    DOI 10.1039/c8cp06892e
    Database MEDical Literature Analysis and Retrieval System OnLINE

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