Atomic Resolution for the Energy Derivatives on the Reaction Path

作者：Jedrzejewski Mateusz; Ordon Piotr; Komorowski Ludwik^*

来源：Journal of Physical Chemistry A, 2016, 120(21): 3780-3787.

DOI：10.1021/acs.jpca.6b03408

Definite algorithms for calculation of the atomic contributions to the reaction force F-xi and the reaction force constant k(xi) (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.

• 出版日期2016-6-2