期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 123, 期 16, 页码 3435-3440出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpca.9b00800
关键词
-
资金
- National Key Research and Development Program of China [2017YFA0403300]
- National Natural Science Foundation of China [11874179, 11574114, 11874177]
- Natural Science Foundation of Jilin Province, China [20180101289JC]
- High Performance Computing Center of Jilin University
HS2 molecules play an important role in the photochemical processes in combustion, atmosphere, and interstellar medium, yet our knowledge about the electronic excited states in the UV region is limited. In this study, we perform high-level ab initio calculations on electronic states of HS2 using the internally contracted multireference configuration interaction method including the Davidson correction (icMRCI + Q) method. The vertical transition energies, oscillator strengths, electron configurations, and transitions of thirteen electronic states of HS2 with energy up to 8 eV are calculated at the icMRCI + QJaug-cc-pv(5 + d)Z level. Based on the calculated potential energy curves, we investigate the interaction and photodissociation mechanism of the electronic states, which should shed some light on the decomposition processes of the gas-phase HS2 molecules in the ultraviolet region.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据