Electronic excited states of monobromosilylene molecules including the spin–orbit-coupling
文献信息
Lili Bian, Shimin Shan, Yi Lian, Lidan Xiao, Di Liu, Hang Lv, Haifeng Xu, Bing Yan
We employ the internally contracted multireference configuration interaction (icMRCI-F12) with Davidson corrections to explore the electronic states of monobromosilylene molecules (HSiBr). A total of 20 states with energy up to 8.7 eV and the corresponding 50 states after taking the spin–orbit coupling (SOC) effects into account are investigated. The spectroscopic constants of the low-lying states, as well as oscillator strengths, vertical transition energies and potential energy curves (PECs) for all the 20 spin-free states and the 50 spin–orbit-coupled states of HSiBr are presented. The results indicate that the SOC effect significantly affects the dissociation pathways and the PECs of electronic excited states of HSiBr. Based on our calculation results, the interactions between the states and the dissociation of HSiBr in the UV region are discussed. Our study sheds some light on the complex interactions and dynamics of the electronic excited states of HSiBr, which would provide valuable information for future experimental investigations.
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.











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