Comparative analysis of a full-electron basis set and pseudopotential for the iodine atom in DFT quantum-chemical calculations of iodine-containing compounds |
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Authors: | A. G. Yurieva O. Kh. Poleshchuk V. D. Filimonov |
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Affiliation: | (1) Tomsk State Pedagogical University, Tomsk, Russia;(2) Tomsk Polytechnical University, Tomsk, Russia |
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Abstract: | A systematic study was performed to examine the possibilities of the B3LYP DFT method in a dgdzvp full-electron basis and of the method including a pseudopotential for iodine compounds. The full-electron basis generally gives better agreement for X-I bond lengths and reaction enthalpies of iodination of organic compounds and equally good agreement in calculations of the IR vibrations of the X-I bond length compared with the studies using the pseudopotential. The full-electron basis also allows adequate calculations of the quadrupole coupling constants of iodine atoms and is generally characterized by smaller computing times. |
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Keywords: | quantum chemistry DFT B3LYP/dgdzvp and B3LYP/6-311G(d) quantum-chemical methods |
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