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Treatment of asymptotic non-adiabatic couplings with higher order reprojection method in the diabatic representation. / Hedvall, Patrik; Hörnquist, Johan; Yakovlev, Sergey L.; Elander, Nils O.; Larson, Åsa.

In: The Journal of Chemical Physics, Vol. 161, No. 5, 054303 , 07.08.2024.

Research output: Contribution to journal › Article › peer-review

Harvard

Hedvall, P, Hörnquist, J, Yakovlev, SL, Elander, NO & Larson, Å 2024, 'Treatment of asymptotic non-adiabatic couplings with higher order reprojection method in the diabatic representation', The Journal of Chemical Physics, vol. 161, no. 5, 054303 . https://doi.org/10.1063/5.0213714

APA

Hedvall, P., Hörnquist, J., Yakovlev, S. L., Elander, N. O., & Larson, Å. (2024). Treatment of asymptotic non-adiabatic couplings with higher order reprojection method in the diabatic representation. The Journal of Chemical Physics, 161(5), [ 054303 ]. https://doi.org/10.1063/5.0213714

Vancouver

Hedvall P, Hörnquist J, Yakovlev SL, Elander NO, Larson Å. Treatment of asymptotic non-adiabatic couplings with higher order reprojection method in the diabatic representation. The Journal of Chemical Physics. 2024 Aug 7;161(5). 054303 . https://doi.org/10.1063/5.0213714

Author

Hedvall, Patrik ; Hörnquist, Johan ; Yakovlev, Sergey L. ; Elander, Nils O. ; Larson, Åsa. / Treatment of asymptotic non-adiabatic couplings with higher order reprojection method in the diabatic representation. In: The Journal of Chemical Physics. 2024 ; Vol. 161, No. 5.

BibTeX

@article{ff70c278aa7843f3b2b92f95f00bcdb8,
title = "Treatment of asymptotic non-adiabatic couplings with higher order reprojection method in the diabatic representation",
abstract = "The problem of asymptotic non-adiabatic couplings in heavy particle collisions is treated using the reprojection method. The mixing matrixthat mixes the asymptotic solutions of the coupled states to obtain appropriate boundary conditions is here derived to second order, yieldinga faster convergence of the cross section. In addition, the reprojection method is implemented in a diabatic representation and applied toinelastic scattering of Li +Na and H +H collisions and to mutual neutralization in H+ +H− collisions.",
author = "Patrik Hedvall and Johan H{\"o}rnquist and Yakovlev, {Sergey L.} and Elander, {Nils O.} and {\AA}sa Larson",
year = "2024",
month = aug,
day = "7",
doi = "10.1063/5.0213714",
language = "English",
volume = "161",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics",
number = "5",

}

RIS

TY - JOUR

T1 - Treatment of asymptotic non-adiabatic couplings with higher order reprojection method in the diabatic representation

AU - Hedvall, Patrik

AU - Hörnquist, Johan

AU - Yakovlev, Sergey L.

AU - Elander, Nils O.

AU - Larson, Åsa

PY - 2024/8/7

Y1 - 2024/8/7

N2 - The problem of asymptotic non-adiabatic couplings in heavy particle collisions is treated using the reprojection method. The mixing matrixthat mixes the asymptotic solutions of the coupled states to obtain appropriate boundary conditions is here derived to second order, yieldinga faster convergence of the cross section. In addition, the reprojection method is implemented in a diabatic representation and applied toinelastic scattering of Li +Na and H +H collisions and to mutual neutralization in H+ +H− collisions.

AB - The problem of asymptotic non-adiabatic couplings in heavy particle collisions is treated using the reprojection method. The mixing matrixthat mixes the asymptotic solutions of the coupled states to obtain appropriate boundary conditions is here derived to second order, yieldinga faster convergence of the cross section. In addition, the reprojection method is implemented in a diabatic representation and applied toinelastic scattering of Li +Na and H +H collisions and to mutual neutralization in H+ +H− collisions.

U2 - 10.1063/5.0213714

DO - 10.1063/5.0213714

M3 - Article

VL - 161

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 5

M1 - 054303

ER -

ID: 127697606