Effect of high pressure on the topography of potential energy surfaces
| Autor: | Jacob Spooner, Noham Weinberg, Brandon Smith |
|---|---|
| Rok vydání: | 2016 |
| Předmět: |
Hydrogen
010405 organic chemistry Organic Chemistry Kinetics chemistry.chemical_element Thermodynamics General Chemistry 010402 general chemistry 01 natural sciences Potential energy Catalysis 0104 chemical sciences Gibbs free energy Chemical effects symbols.namesake chemistry High pressure symbols Reactivity (chemistry) Quantum |
| Zdroj: | Canadian Journal of Chemistry. 94:1057-1064 |
| ISSN: | 1480-3291 0008-4042 |
| DOI: | 10.1139/cjc-2016-0295 |
| Popis: | Properties and reactivity of chemical compounds change dramatically at elevated pressures. Since kinetics and mechanisms of condensed-phase reactions are described in terms of their potential energy (PESs) or Gibbs energy (GESs) surfaces, chemical effects of high pressure can be assessed through analysis of pressure-induced deformations of GESs of solvated reaction systems. We discuss general trends expected for such changes and use quantum mechanical calculations to construct PESs of compressed species for hydrogen and methyl transfer reactions. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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