High Accuracy Quantum Chemical and Thermochemical Network Data for the Heats of Formation of Fluorinated and Chlorinated Methanes and Ethanes
| Autor: | József Csontos, Ádám Ganyecz, Mihály Kállay |
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| Rok vydání: | 2018 |
| Předmět: |
Quantum chemical
010304 chemical physics Chemistry Scalar (mathematics) Diagonal Anharmonicity Network data Experimental data Thermodynamics 010402 general chemistry 01 natural sciences Methane Standard enthalpy of formation 0104 chemical sciences chemistry.chemical_compound 0103 physical sciences Astrophysics::Earth and Planetary Astrophysics Physics::Chemical Physics Physical and Theoretical Chemistry |
| Zdroj: | The journal of physical chemistry. A. 122(28) |
| ISSN: | 1520-5215 |
| Popis: | Reliable heats of formation are reported for numerous fluorinated and chlorinated methane and ethane derivatives by means of an accurate thermochemical protocol, which involves explicitly correlated coupled-cluster calculations augmented with anharmonic, scalar relativistic, and diagonal Born–Oppenheimer corrections. The theoretical results, along with additional experimental data, are further enhanced with the help of the thermochemical network approach. For 28 species, out of 50, this study presents the best estimates, and discrepancies with previous reports are also highlighted. Furthermore, the effects of the less accurate theoretical data on the results yielded by thermochemical networks are discussed. |
| Databáze: | OpenAIRE |
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