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Article: Studies from J. Kim et al provide new data on physical chemistry.
- Article from:
- Chemicals & Chemistry
- Article date:
- November 13, 2009
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"Quantum chemical calculations of CF2ICF2I and (CF2CF2I)-C-center dot, model systems in reaction dynamics, in the gas phase and methanol solvent are performed using the density functional theory (DFT) and multiconfigurational ab initio methods. Molecular geometries, vibrational frequencies, and vertical excitation energies (T-v) are computed and compared with available experimental results," scientists writing in the Journal of Physical Chemistry a report.
"We also evaluate the performance of four hybrid and one hybrid meta DFT functionals. The T-v values calculated using time-dependent DFT vary depending on the exchange-correlation functionals, with the degree ...