Spin-orbit coupling effects in the gas-phase reaction Se + O2 |
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| Authors: | G I Kobzev D G Urvaev K S Davydov Yu V Zaika |
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| Institution: | 1. Orenburg State University, pr. Pobedy 13, Orenburg, 460018, Russia
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| Abstract: | The potential energy surface sections of the ground and excited states of the SeOO (C s ) superoxo complex have been constructed on the basis of spin-orbit coupling calculations. The activation barriers to the forward and reverse reactions??superoxide SeOO ? peroxide Se(O2) ? dioxide SeO2??have been calculated. Changes in the spectral and spin properties of oxygen (zero-field splitting) and possible channels of formation of active forms of 1O2 oxygen (1?? g , 1?? g + ) upon dissociation of excited states of selenium oxo complexes have been scrutinized. |
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