Baluja, K.L.; Mason, N.J.; Morgan, L.A. and Tennyson, J.
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The R-matrix method is used to calculate elastic and excitation cross sections of four low-lying electronic states of the OClO molecule, designated as the X 2B1, 1 2A1, 1 2B2 and 1 2A2states. Eight states, four doublets and four quartets are included in the close-coupled expansion; these excited states are predicted to have vertical excitation energies in the range 2.956-8.206 eV, in fair agreement with published multireference configuration-interaction calculations. The experimentally determined excitation energy of the atmospherically most important state 1 2A2 centred around 3.5 eV is in excellent agreement with our value of 3.44 eV. A bound state of OClO- with 1A1 symmetry with an adiabatic electron affinity of 1.558 eV at equilibrium geometry of OClO is found. There is a shape resonance of 3B1symmetry at 2.96 eV and higher-lying shape resonances of 1B1, 1A2 and 3A2 symmetries located at 5.75, 8.06 and 7.22 eV, respectively. All the resonances are rather broad. The resonance positions correlate well with the maxima found in dissociative electron attachment cross section measurements. Rotationally inelastic scattering cross sections are compared with experiment and there is very good agreement for electron energies above 100 meV. Excitation cross sections for three excited states are presented for electron-impact energies up to 10 eV. Total integral cross sections are also compared with experiment.
|Item Type:||Journal Article|
|Academic Unit/Department:||Science > Physical Sciences
|Interdisciplinary Research Centre:||Centre for Earth, Planetary, Space and Astronomical Research (CEPSAR)|
|Depositing User:||Users 6827 not found.|
|Date Deposited:||05 Jul 2006|
|Last Modified:||14 Jan 2016 16:00|
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