文章基本信息

标题：A CASSCF/CSAPT2 Study on the Reaction Pathways From HOSS to HSSO Radicals
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作者：Haifeng Zhang ; Jiubo Cui ; Weiwei Pei 等
期刊名称：E3S Web of Conferences
印刷版ISSN：2267-1242
电子版ISSN：2267-1242
出版年度：2020
卷号：165
页码：1-4
DOI：10.1051/e3sconf/202016505025
出版社：EDP Sciences
摘要：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.