https://doi.org/10.1140/epjd/s10053-022-00580-7
Regular Article – Atomic and Molecular Collisions
Effect of reactant’s rotational excitation on stereodynamic properties of C + SH(
) → H + CS reaction investigated with quasi-classical trajectory method
1
School of Science, Shandong Jiaotong University, 250357, Jinan, People’s Republic of China
2
School of Physics and Electronics, Shandong Normal University, 250358, Jinan, People’s Republic of China
Received:
5
September
2022
Accepted:
8
December
2022
Published online:
2
January
2023
Rotational excitation of reactant is an important factor in chemical reaction dynamics. In this work, the quasi-classical trajectory method is applied to investigate the rotational excitation effects of collision reaction C + SH(v = 0, j = 0–40) → H + CS on potential energy surface of an excited electronic state A2A″ of HCS. The results suggest that rotational excitation effects of the total integral cross section are mainly observed in higher rotational states of j > 20. Rotational excitation of reactant can lead to ro-vibrational excitation of product. Moreover, rotational angular momentum vector of product is aligned along the direction at a right angle relative to the collision direction of reactants, but the alignment is not sensitive to rotational excitation of reactant. The distribution of P(ϕr) shows that the collision energy and rotational excitation of reactant have influence on the orientation of rotational angular momentum of product. In summary, rotational excitation of reactant obviously influences on scalar properties and stereodynamic properties of the reaction C + SH(v = 0, j = 0–40) → H + CS.
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© The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2022. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.