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 language | English |
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Pages (from-to) | 185-189 |
Number of pages | 5 |
Journal | Journal of Molecular Structure: THEOCHEM |
Volume | 431 |
Issue number | 1-2 |
DOIs | |
State | Published - 20 Apr 1998 |
Keywords
- Basis set study
- Chlorine oxides
- Density functional theory
- Equilibrium structures
- Relative energies of ClO isomers