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- W2029015989 abstract "The chlorine tetroxide radical and its anion have been investigated with unrestricted Hartree–Fock, density functional and hybrid Hartree–Fock/density functional methods, perturbation theory, and coupled cluster methods. It is predicted that the minimum on the ClO4 radical potential energy surface corresponds to the 2B2 ground electronic state, a C2v-symmetry structure. The C3v structure identified experimentally lies a few kcal mol−1 higher energetically. A Cs symmetry structure lies very close energetically to the C2v minimum at some levels of theory. Adiabatic electron affinities, equilibrium geometries, harmonic vibrational frequencies, infrared intensities, isotopic shifts, and dipole moments are presented for all methods. Comparisons with recent experimental vibrational data for the radical are made. It is predicted that the C2v equilibrium geometry of the ground state is Re(Cl–O1)=1.502 Å, Re(Cl–O2)=1.424 Å, θe1=93.6° and θe2=114.2°. The adiabatic electron affinity of the ClO4 radical is predicted to lie near 5.2 eV." @default.
- W2029015989 created "2016-06-24" @default.
- W2029015989 creator A5033633287 @default.
- W2029015989 creator A5077633561 @default.
- W2029015989 date "1997-03-08" @default.
- W2029015989 modified "2023-09-25" @default.
- W2029015989 title "The ClO4 radical: Experiment versus theory" @default.
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- W2029015989 doi "https://doi.org/10.1063/1.473121" @default.
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