COMPARATIVE ANALYSIS OF A FULL-ELECTRON BASIS SET AND PSEUDOPOTENTIAL FOR THE IODINE ATOM IN DFT QUANTUM-CHEMICAL CALCULATIONS OF IODINE-CONTAINING COMPOUNDS
A. G. Yurieva, О. K. Poleshchuk, V. D. Filimonov
Keywords: quantum chemistry, DFT B3LYP/dgdzvp and B3LYP/6-311G(d) quantum-chemical methods
Pages: 567-571
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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