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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 25, Number 12
BKCSDE 25(12)
December 20, 2004 

 
Title
Computational Study of the Molecular Structure, Vibrational Spectra and Energetics of the OIO Cation
Author
Sang Yeon Lee
Keywords
Halogen dioxides, Ionization potential, Vibrational frequency, Ab initio MO calculation
Abstract
Molecular geometries for the cationic and neutral species of OXO (X=Cl, Br, and I) are optimized using the Hartree-Fock (HF) theory, the second order Møller-Plesset perturbation theory (MP2), the density functional theory with the B3LYP hybrid functional (B3LYP), and the coupled cluster theory using single and double excitation with a perturbational treatment of triplet excitation (CCSD[T]) methods, with two basis sets of triple zeta plus polarization quality. The single point calculations for these species are performed at the CCSD(T,Full) level. The harmonic vibrational frequencies for these species are calculated at the HF, MP2, B3LYP and CCSD(T) levels. The adiabatic ionization potential for OIO is calculated to be 936.7 kJ/mol at the CCSD(T,Full) level and the correct value is estimated to be around 945.4 kJ/mol.
Page
1855 - 1858
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