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, O. Kh Poleshchuk, V. D. Filimonov

Research output: Contribution to journalArticle

24 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)548-552
Number of pages5
JournalJournal of Structural Chemistry
Volume49
Issue number3
DOIs
Publication statusPublished - May 2008

Keywords

  • DFT B3LYP/dgdzvp and B3LYP/6-311G(d) quantum-chemical methods
  • Quantum chemistry

ASJC Scopus subject areas

  • Inorganic Chemistry
  • Physical and Theoretical Chemistry
  • Materials Chemistry

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