| Autor: |
Banerjee, Debi, Ghosh, Anirban, Chattopadhyay, Sudip, Ghosh, Pradipta, Chaudhuri, Rajat K. |
| Předmět: |
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| Zdroj: |
Molecular Physics; Dec2014, Vol. 112 Issue 24, p3206-3224, 19p |
| Abstrakt: |
The relative stabilities ofcis-andtrans-isomers of 1,2-difluoroethylene and 1,2-difluorodiazene have been studied via the state-specific multireference coupled cluster (SS-MRCC) method and its perturbative counterpart through the computation of the optimised structures and corresponding energies. Despite the existence of severalcis-destabilising mechanisms, present calculations reveal the energetic preference of thecis-isomer (thecis-effect) for the systems considered here. Differences in structural parameters and vibrational frequencies amongcis-andtrans-isomers have been discussed. Very good agreement of our estimates has been found with the benchmark theoretical and experimental results. The SS-MRCC methods produce a smooth and consistent behaviour across the entire torsional surface for thecis–transisomerisation indicating that the method has sufficient flexibility to model large changes in electronic structure that accompany chemical changes. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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