Use of diabatic basis in the adiabatic-by-sector R-matrix propagation method in time-independent reactive scattering calculations Original Research Article

We propose a new recipe for the R-matrix propagation which combines the ideas of the adiabatic-by-sector (ABS) method and the sequential diagonalization/truncation technique. The R-matrix is determined in the adiabatic representation but the method does not require calculations of adiabatic channel functions at radial points inside the sector of propagation. This is a modification of the previously proposed ABS approach and can significantly reduce the computational time and memory in the energy independent part of scattering calculations. The code is checked by a test calculation of the reaction O(3P)+HCl→OH+Cl using a LEPS potential energy surface (PES). The applicability of the method is further demonstrated by accurate quantum calculations of the endoergic reaction H(2S)+O2(3Σg−)→OH(2Π)+O(3P).