Atomic Resolution for the Energy Derivatives on the Reaction Path
| Autor: | Ludwik Komorowski, Piotr Ordon, Mateusz Jędrzejewski |
|---|---|
| Rok vydání: | 2016 |
| Předmět: |
010304 chemical physics
Chemistry 010402 general chemistry 01 natural sciences 0104 chemical sciences Reaction Group (periodic table) Atomic resolution 0103 physical sciences Molecule Reaction path Physical and Theoretical Chemistry Atomic physics Constant (mathematics) Energy (signal processing) Second derivative |
| Zdroj: | The Journal of Physical Chemistry A. 120:3780-3787 |
| ISSN: | 1520-5215 1089-5639 |
| DOI: | 10.1021/acs.jpca.6b03408 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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