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The structures and properties of tetrafluoromethane, hexafluoroethane, and octafluoropropane using the AIMPRO density functional program |
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| Authors: | Robert W Zoellner C.D Latham William G Golden P.R Briddon |
| Affiliation: | a Department of Chemistry, Humboldt State University, Arcata, CA 95521-8299, USA b School of Physics, The University of Exeter, Exeter EX4 4QL, UK c Department of Physics, The University of Newcastle-upon-Tyne, Newcastle-upon-Tyne NE1 7RU, UK |
| Abstract: | The AIMPRO density functional program was used to calculate the structures and properties of the three simplest perfluoroalkanes: tetrafluoromethane, hexafluoroethane, and octafluoropropane. The method reproduces both the molecular structures and the vibrational spectra well, and in addition, has identified a new C2-symmetry ortho-conformer of octafluoropropane that is approximately 0.525 kcal/mol (2.20 kJ/mol) higher in energy than the well-known C2v-symmetry global minimum staggered-conformer. |
| Keywords: | AIMPRO Density functional theory DFT Tetrafluoromethane Hexafluoroethane Octafluoropropane Perfluoroalkane Structure Conformational minima Vibrational spectra |
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