High level of ab initio and density functional theory computational study of structural and energetic properties of tetrafluorhydrazine rotamers |
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Authors: | Branko S Jursic |
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Institution: | a Department of Chemistry, University of New Orleans New Orleans, LA 70148 USA |
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Abstract: | The HF, MP2, MP3, MP4, and QCISD ab initio methods were compared with local, hybrid, and gradient-corrected density functional theory (DFT) methods for computing structures and energies of N2F4 rotamers. In all DFT calculations 6-311 + G(2d) basis set was used. The generated structures energies of trans- and gauche-N2F4 rotamers, and their dissociation energies to nitrogen difluoride were compared with experimental data. Suitable hybrid and gradient-corrected DFT methods for determining structures and energies for these and similar molecular systems were discussed. |
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Keywords: | Ab initio methods Density functional theory Tetrafluorohydrazine rotamers |
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