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• W1992580913 abstract "Vertical excitation energies and oscillator strengths of doublet and quartet states of ClOO, covering doublet states up to 7.5 eV and quartet states up to 9 eV, were obtained by multireference configuration interaction calculations. Strong absorptions from the X 2 A″ ground state are predicted at 186 and 235 nm. Experimentally, a maximum has been found near 248 nm. The grouping of excited states, with twelve low-lying doublet states and three low-lying quartet states, is explained by the interaction of the 2 P ground state of Cl with the π* 2 states 3 Σ g – , 1 Δ g , and 1 Σ g + of O 2 . Potential energy curves for Cl–O separation at fixed O–O distance and ClOO angle show the lower states to be repulsive (with the exception of the ground state), and higher states to have minima due to avoided crossings. The lowest Rydberg states are expected around 8.5 eV. Adiabatic ionization potentials (IP) and electron affinities (EA) of ClOO were obtained by density functional and coupled cluster methods, with values of 11.60–11.79 eV for IP and 3.56–3.79 eV for EA." @default.
• W1992580913 created "2016-06-24" @default.
• W1992580913 creator A5038332899 @default.
• W1992580913 date "2011-08-01" @default.
• W1992580913 modified "2023-09-26" @default.
• W1992580913 title "Theoretical studies on ClOO — electronic spectra, ionization potential, and electron affinity" @default.
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• W1992580913 doi "https://doi.org/10.1139/p11-076" @default.
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