An efficient algorithm for capturing quantum effects in classical reactive scattering: application to D + H → HD + H
Motivated by a recent semiclassical analysis of chemical reaction thresholds [Bonnet et al. , J. Chem. Phys. , 2022, 157, 094114], we present an efficient algorithm for including zero-point energy (ZPE) effects in classical reactive scattering. The algorithm is an extension of the quasi-classical tr...
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Published in | Physical chemistry chemical physics : PCCP Vol. 25; no. 3; pp. 162 - 165 |
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Main Authors | , |
Format | Journal Article |
Published |
18.01.2023
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Online Access | Get full text |
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Abstract | Motivated by a recent semiclassical analysis of chemical reaction thresholds [Bonnet
et al.
,
J. Chem. Phys.
, 2022, 157, 094114], we present an efficient algorithm for including zero-point energy (ZPE) effects in classical reactive scattering. The algorithm is an extension of the quasi-classical trajectory (QCT) Gaussian binning method. We apply it to the astrophysically important D + H
+
3
reaction, where there are significant quantum effects and where application of other methods is problematic [Braunstein
et al.
,
Phys. Chem. Chem. Phys.
, 2022,
24
, 5489]. The rate constants computed with the new, general algorithm closely match recent Ring Polymer Molecular Dynamics (RPMD) [Bulut
et al.
,
J. Phys. Chem. A
, 2019,
123
, 8766] and experimentally derived [Bowen
et al.
,
J. Chem. Phys.
, 2021,
154
, 084307] ones spanning ∼4 orders of magnitude from 70 to 1500 K.
Thermal rate constant
versus
temperature for 1GB-Cav, ZPE-Cav, RPMD (RPMDdir: [Bulut
et al.
,
J. Phys. Chem. A
, 2019,
123
, 8766]), and experimentally derived results (Bowen [Bowen
et al.
,
J. Chem. Phys.
, 2021,
154
, 084307]). |
---|---|
AbstractList | Motivated by a recent semiclassical analysis of chemical reaction thresholds [Bonnet
et al.
,
J. Chem. Phys.
, 2022, 157, 094114], we present an efficient algorithm for including zero-point energy (ZPE) effects in classical reactive scattering. The algorithm is an extension of the quasi-classical trajectory (QCT) Gaussian binning method. We apply it to the astrophysically important D + H
+
3
reaction, where there are significant quantum effects and where application of other methods is problematic [Braunstein
et al.
,
Phys. Chem. Chem. Phys.
, 2022,
24
, 5489]. The rate constants computed with the new, general algorithm closely match recent Ring Polymer Molecular Dynamics (RPMD) [Bulut
et al.
,
J. Phys. Chem. A
, 2019,
123
, 8766] and experimentally derived [Bowen
et al.
,
J. Chem. Phys.
, 2021,
154
, 084307] ones spanning ∼4 orders of magnitude from 70 to 1500 K.
Thermal rate constant
versus
temperature for 1GB-Cav, ZPE-Cav, RPMD (RPMDdir: [Bulut
et al.
,
J. Phys. Chem. A
, 2019,
123
, 8766]), and experimentally derived results (Bowen [Bowen
et al.
,
J. Chem. Phys.
, 2021,
154
, 084307]). |
Author | Bonnet, Laurent Braunstein, Matthew |
AuthorAffiliation | ISM CNRS Spectral Sciences Incorporated Université de Bordeaux |
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ContentType | Journal Article |
DOI | 10.1039/d2cp05108g |
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Snippet | Motivated by a recent semiclassical analysis of chemical reaction thresholds [Bonnet
et al.
,
J. Chem. Phys.
, 2022, 157, 094114], we present an efficient... |
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Title | An efficient algorithm for capturing quantum effects in classical reactive scattering: application to D + H → HD + H |
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