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Updated: Jul 19, 2025

Uncoupling Coriolis Force and Rotating Buoyancy Effects on Full-Field Heat Transfer Properties of a Rotating Channel
Published on: October 5, 2018
An effective approximation of Coriolis coupling in reactive scattering: application to the time-dependent wave packet
Hanghang Chen1, Bayaer Buren2, Zijiang Yang1
1Key Laboratory of Materials Modification by Laser, Electron, and Ion Beams (Ministry of Education), School of Physics, Dalian University of Technology, Dalian 116024, PR China. mdchen@dlut.edu.cn.
Abstract:
Coriolis coupling plays a crucial role in reactive scattering, but dynamics calculations including the complete Coriolis coupling significantly increase the difficulty of numerical evolution due to the corresponding expensive matrix processing. The coupled state approximation that completely ignores the off-diagonal Coriolis coupling saves computational cost significantly but its error is usually unacceptable. In this paper, an improved coupled state approximation inspired by recently published results [D. Yang, X. Hu, D. H. Zhang and D. Xie, J. Chem. Phys., 2018, 148, 084101.] of the inelastic scattering problem is extended to deal with the reactive scattering. The calculations using the time-dependent wave packet method reveal that the new method can accurately reproduce the rigorous results of the H + HD (j0 < 3) → D + H2 reaction and immensely improve the computational efficiency. Additionally, we extend the new method to the non-adiabatic Li(2p) + H2 (v0 = 0, j0 = 0, 1) → H + LiH reaction, showcasing its advantages of low computational cost and high accuracy.
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