Energies and structures of isomers of Cl2O2 calculated by density functional methods

Young Kyu Han, Kyoung Hoon Kim, Yoon Sup Lee, Kyoung K. Baeck

Research output: Contribution to journalArticlepeer-review

9 Scopus citations

Abstract

The geometries and the relative energies of three low-lying (ClO)2 isomers in the ground state have been calculated using density functional theory (DFT) methods. The DFT relative energies using extended basis sets vary by as much as 4.5 cal/mol, depending upon the functional employed, but differ by less than 2.5 cal/mol from the available CCSD(T) results with large atomic natural orbital basis sets. DFT calculated geometries of the isomers are also in reasonable agreement with experiment. The present study shows that the DFT methods could be used to investigate relative energetics of (ClO)2 isomers, for which large basis sets are essential even for modest accuracy.

Original languageEnglish
Pages (from-to)185-189
Number of pages5
JournalJournal of Molecular Structure: THEOCHEM
Volume431
Issue number1-2
DOIs
StatePublished - 20 Apr 1998

Keywords

  • Basis set study
  • Chlorine oxides
  • Density functional theory
  • Equilibrium structures
  • Relative energies of ClO isomers

Fingerprint

Dive into the research topics of 'Energies and structures of isomers of Cl2O2 calculated by density functional methods'. Together they form a unique fingerprint.

Cite this