| Issue |
E3S Web Conf.
Volume 165, 2020
2020 2nd International Conference on Civil Architecture and Energy Science (CAES 2020)
|
|
|---|---|---|
| Article Number | 05025 | |
| Number of page(s) | 4 | |
| Section | Chemical Engineering and Materials Science | |
| DOI | https://doi.org/10.1051/e3sconf/202016505025 | |
| Published online | 01 May 2020 | |
A CASSCF/CSAPT2 Study on the Reaction Pathways From HOSS to HSSO Radicals
College of Science, Jiamusi University, 154007 Jiamusi, China
* Corresponding author: peiweiwei50082@126.com; jmsdxwdf2012@126.com
In this paper, we used the CASSCF/CASPT2 method to study the low-lying electronic states of the HOSS and HSSO radicals. Based on the Cs and C1 symmetries, the geometrical parameters, total energies, configurations, oscillator strengths, excitation energies, oscillator strengths and harmonic vibrational frequencies of the HOSS and HSSO radicals were calculated. We found that the ground state of HSSO radical with C1 symmetry has multi-configurational character, which leads to a significant difference of dihedral angles of HSSO radical among at our work and at References. Moreover, a transition state was given out in the pathway for the reaction from HOSS to HSSO. This transition state produces relatively high-energy barrier of 30.5 Kcal/mol corresponding to the gradual changes of the S2-H-O angle.
© The Authors, published by EDP Sciences, 2020
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