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Bond Dissociation Energy of Halogen Oxides

Juliandri

Department of Chemistry, Padjadjaran University, Jl. Raya Bandung-Sumdeang Km 21, Jatinangor 45363 Sumedang, Indonesia

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Abstract

Bond Dissociation Energy (BDE) of halogen oxides have been studied theoretically. Density Functional Theory (DFT) functionals have been performed on the 6-311+G (2df) level of basis set. For comparison, the results of composite method G3B3 and available experimental data are used. In general both pure DFT functionals and hybrid methods predict excellent results for these energies. However, the hybrid method predictions are closer to experimental data than those of pure DFT functionals.

Keywords: BDE. DFT. Halogen Oxides


References

Juliandri, Density Functional Calculations on XO3, XO3+, XO3- (X= F, Cl, Br), PhD Thesis, Newcaste University, Newcastle upon Tyne, 2008.

Baboul A.G., L.A. Curtiss, P.C. Redfern, and K. Raghavachari, Gaussian-3 theory using density functional geometries and zero-point energies, J. Chem. Phys., 1999, 110, 7650.

Xie Y., H.F. Schaefer, Y. Wang, X. Fu, and R. Liu, Electron affinities of the bromine oxides BrOn, n = 1-4, Mol. Phys, 2000, 98, 879.

 


Peer-review under responsibility of Department of Chemistry, Faculty of Mathematics and Natural Sciences, Padjadjaran University.

 

 
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