Efficient, Direct Calculation of Reaction Rate Coefficients Based on a Partially Rearranged Rovibrational Hamiltonian: A Full-Dimensional Case Study of the H2 + D → HD + H Reaction

Ecseri, Gábor A. and Császár, Attila G. and Fábri, Csaba (2026) Efficient, Direct Calculation of Reaction Rate Coefficients Based on a Partially Rearranged Rovibrational Hamiltonian: A Full-Dimensional Case Study of the H2 + D → HD + H Reaction. The Journal of Physical Chemistry A, 130 (32). pp. 6312-6326. ISSN 1089-5639

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Abstract

It is shown that an efficient, “direct”, and fully quantum mechanical calculation of thermal reaction rate coefficients requires a new, partially rearranged form of the numerically constructed exact kinetic energy part of the rovibrational Hamiltonian expressed in internal coordinates. Using this Hamiltonian and an accurate, full-dimensional potential energy surface characterizing the H 2 + H exchange reaction, developed by Mielke, S. L. et al. J. Chem. Phys. 2002, 116, 4142−4161, reaction rate coefficients in the temperature range of 75−800 K have been computed for the H Read Online Article Recommendations + D → HD + Hreaction. The paper puts particular emphasis on the exact treatment of overall molecular rotation and on nuclear spin symmetry.

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