Efficient, direct calculation of reaction rate coefficients based on a partially rearranged rovibrational Hamiltonian. A full-dimensional case study of the H${}_2$ + D $\to$ HD + H reaction

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

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-c…