How large are post-CCSD(T) contributions to the total atomization energies of medium-sized alkanes?
| Autor: | Amir Karton |
|---|---|
| Rok vydání: | 2016 |
| Předmět: |
Alkane
chemistry.chemical_classification Materials science 010304 chemical physics Analytical chemistry General Physics and Astronomy Decane 010402 general chemistry 01 natural sciences Quantum chemistry 0104 chemical sciences Theoretical physics chemistry.chemical_compound chemistry Icosane 0103 physical sciences Physical and Theoretical Chemistry |
| Zdroj: | Chemical Physics Letters. 645:118-122 |
| ISSN: | 0009-2614 |
| DOI: | 10.1016/j.cplett.2015.12.048 |
| Popis: | The CCSD(T) method is often considered as the gold standard in quantum chemistry for single-reference systems. Using W4 and W4lite theories, we calculate post-CCSD(T) contributions to the total atomization energies (TAEs) of n -alkanes and show that they reach up to 0.65 kcal/mol for n -hexane. Furthermore, we find that post-CCSD(T) contributions increase linearly with the size of the n -alkane, indicating that they will reach ∼1 kcal/mol for n -decane (C 10 H 22 ) and ∼2 kcal/mol for n -icosane (C 20 H 42 ). These results are significant since today CCSD(T)/CBS-type methods are being applied to hydrocarbons of increasing size and are assumed to give TAEs with chemical accuracy for these systems. |
| Databáze: | OpenAIRE |
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