title: Atomic Resolution for the Energy Derivatives on the Reaction Path.
abstract: Definite algorithms for calculation of the atomic contributions to the reaction force Fξ and the reaction force constant kξ (the first and the second derivatives of the energy over the reaction path step) are presented. The electronic part in the atomic and group contributions has been separated, and this opened the way to identification of the reactive molecule fragments on the consecutive stages of the reaction path. Properties have been studied for the two canonical test reactions: CO + HF → HCOF and HONS → ONSH.
authors.affiliation: Department of Physical and Quantum Chemistry, Wrocław University of Technology , Wyb. Wyspiańskiego 27, 50-370 Wrocław, Poland.
authors.forename: Mateusz
authors.initials: M
authors.lastname: Jędrzejewski
authors.affiliation: Department of Physics and Biophysics, Wrocław University of Environmental and Life Sciences , ul. Norwida 25, 50-373 Wrocław, Poland.
authors.forename: Piotr
authors.initials: P
authors.lastname: Ordon
authors.affiliation: Department of Physical and Quantum Chemistry, Wrocław University of Technology , Wyb. Wyspiańskiego 27, 50-370 Wrocław, Poland.
authors.forename: Ludwik
authors.initials: L
authors.lastname: Komorowski