Department of Earth and Environment Science, University of Pennsylvania, Philadelphia, Pennsylvania 19104-6243, USA.
Departament de Química Biològica (IQAC - CSIC), c/Jordi Girona 18, E-08034 Barcelona, Spain.
J Chem Phys. 2019 Sep 21;151(11):111103. doi: 10.1063/1.5119704.
The photochemistry of HOSO in the near- and deep-UV spectral range has been studied in the gas phase using the multireference configuration interaction MRCI+Q/aug-cc-pV(T+d)Z level of theory. HOSO is found to be a nonplanar radical in its ground electronic state with a torsion angle calculated to be 49.7°. The lowest three doublet electronic states are characterized by a large transition dipole moment and are implicated in the photodissociation of HOSO in the gas phase to generate SO and OH as products. Sulfur dioxide and hydrogen products may also result after UV absorption to reach the first excited state, and this channel competes with the production of OH and SO.
采用多参考组态相互作用 MRCI+Q/aug-cc-pV(T+d)Z 理论水平，在气相中研究了 HOSO 在近紫外和深紫外光谱范围内的光化学。HOSO 在其基态电子态中被发现为非平面自由基，其扭转角计算为 49.7°。最低的三个三重态电子态具有较大的跃迁偶极矩，并涉及 HOSO 在气相中的光解，生成 SO 和 OH 作为产物。二氧化硫和氢产物也可能在吸收紫外线到达第一激发态后产生，而这一通道与 OH 和 SO 的产生相竞争。
