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hydrogen exchange reaction 1nuclear spin symmetry 1quantum reaction dynamics 1rovibrational Hamiltonian 1thermal rate coefficients 1

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physics.chem-ph2026

Efficient, direct calculation of reaction rate coefficients based on a partially rearranged rovibrational Hamiltonian. A full-dimensional case study of the H + D HD + H reaction

Gábor A. Ecseri, Attila G. Császár, Csaba Fábri

The authors introduce a partially rearranged rovibrational Hamiltonian that enables efficient, fully quantum mechanical calculation of thermal reaction rate coefficients, and they…