Time-Dependent Density Functional Theory Calculations of the Photoabsorption of Fluorinated Alkanes
Time-dependent density functional theory (TD-DFT) calculations of the transition energies and oscillator strengths of fluorinated methanes have been performed. The TD-DFT method with the nonlocal B3LYP potential yields transition energies which are smaller by about 10% as compared to the experimental values for these molecules. An empirical linear correlation was found between the calculated and experimental transition energies both at the B3LYP/DZ+ and B3LYP/cc-pVTZ+(+H) levels for a total of 19 transitions of the fluorinated methanes with linear correlation coefficients of 0.987 for the former and a 0.988 for the latter. This empirical correlation for fluorinated methane molecules is found to agree well with the previously obtained empirical correlations between calculated and experimental values for non-fluorinated molecules. The results show that a single empirical correlation equation can be used for both non-fluorinated and fluorinated molecules to predict transition energies.
- Research Organization:
- Pacific Northwest National Laboratory (PNNL), Richland, WA (US), Environmental Molecular Sciences Laboratory (EMSL)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC05-76RL01830
- OSTI ID:
- 860097
- Report Number(s):
- PNNL-SA-34053; 1831; KP1303000
- Journal Information:
- Journal of Fluorine Chemistry, Journal Name: Journal of Fluorine Chemistry Journal Issue: 1 Vol. 122; ISSN 0022-1139; ISSN JFLCAR
- Country of Publication:
- United States
- Language:
- English
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