Low-lying electronic states of osmium monoxide OsO  

作　　者：严汶 邹文利 Wen Yan;Wenli Zou(Institute of Modern Physics,Northwest University,Xi’an 710127,China;Shaanxi Key Laboratory for Theoretical Physics Frontiers,Xi’an 710127,China)

机构地区：[1]Institute of Modern Physics,Northwest University,Xi’an 710127,China [2]Shaanxi Key Laboratory for Theoretical Physics Frontiers,Xi’an 710127,China

出　　处：《Chinese Physics B》2023年第11期24-32,共9页中国物理B（英文版）

基　　金：Project supported by the National Natural Science Foundation of China (Grant No. 22073072);the Double First-Class University Construction Project of Northwest University。

摘　　要：The ground state of osmium monoxide(OsO) has long been controversial. In this paper, the low-lying Λ–S and ? electronic states of OsO have been comprehensively studied by the high-precision multi-reference calculations. The ground state of OsO is unexpectedly the closed-shell1Σ+state with a double bond instead of the previously reported3Φ or5Σ+state;after including the spin–orbit coupling effects, the ground state becomes3Π2. With the help of the theoretical spectroscopic constants and transition dipole moments, the emission spectra in the region of 405 nm–875 nm are assigned.Our results will facilitate the future studies of absorption and emission spectra of OsO.

关 键 词：transition dipole moment multi-reference second-order perturbation theory spin-orbit coupling exacttwo-component 

分 类 号：O469[理学—凝聚态物理]