Electronic excited states of monobromosilylene molecules including the spin–orbit-coupling

Bian, Lili; Shan, Shimin; Lian, Yi; Xiao, Lidan; Liu, Di; Lv, Hang; Xu, Haifeng; Yan, Bing

doi:10.1039/d3cp04970a

Cited by 1 publication

(1 citation statement)

References 42 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Due to their unique electronic structure and reactivity, silylenes have attracted significant attention in a variety of fields such as optoelectronics and semiconductor technology. − Investigation on the structure of electronic excited states and dynamics of silylenes would provide valuable information about underlying mechanisms of various physical and chemical processes involving these molecules. In recent decades, there have been extensive studies on a variety of silylenes and their halogenated substitutes, such as HSiF, , HSiCl, − HSiBr, , HSiI, − SiFCl, , SiBr 2 , and SiCl 2 , − from which the spectroscopic constants, the structure as well as the dissociation dynamics of electronic states of the compounds are obtained.…”

Section: Introductionmentioning

confidence: 99%

Ab Initio Study on Electronic Excited States of Monochlorosilylene

Bian,

Shan,

Lian

et al. 2024

J. Phys. Chem. A

Self Cite

View full text Add to dashboard Cite

We perform a high-level ab initio study on 20 electronic states of monochlorosilylene (HSiCl) using an internally contracted multireference configuration interaction method including Davidson correction (icMRCI+Q). The spin–orbit coupling (SOC) effect is investigated, leading to splitting of the 20 spin–orbit-free states into 50 spin–orbit-coupled states. Vertical transition energies, oscillator strengths, and potential energy curves are presented with and without considering the SOC effect. Analysis indicates that the SOC effect plays an important role, especially for the high-lying excited states of HSiCl. The state interaction and the dynamics of the electronic states of HSiCl in the ultraviolet region are discussed based on our calculation results. Our study paves the way to understanding the behavior of electronic excited states of monochlorosilylene.

show abstract