中国物理B ›› 2024, Vol. 33 ›› Issue (5): 53101-053101.doi: 10.1088/1674-1056/ad20dc
Rui Li(李瑞)1,2, Haonan Lv(吕浩男)3, Jiqun Sang(桑纪群)3, Xiaohua Liu(刘晓华)3, Guiying Liang(梁桂颖)4,2, and Yong Wu(吴勇)2,5,†
Rui Li(李瑞)1,2, Haonan Lv(吕浩男)3, Jiqun Sang(桑纪群)3, Xiaohua Liu(刘晓华)3, Guiying Liang(梁桂颖)4,2, and Yong Wu(吴勇)2,5,†
摘要: The SiS molecule, which plays a significant role in space, has attracted a great deal of attention for many years. Due to complex interactions among its low-lying electronic states, precise information regarding the molecular structure of SiS is limited. To obtain accurate information about the structure of its excited states, the high-precision multireference configuration interaction (MRCI) method has been utilized. This method is used to calculate the potential energy curves (PECs) of the 18$\Lambda $-S states corresponding to the lowest dissociation limit of SiS. The core-valence correlation effect, Davidson's correction and the scalar relativistic effect are also included to guarantee the precision of the MRCI calculation. Based on the calculated PECs, the spectroscopic constants of quasi-bound and bound electronic states are calculated and they are in accordance with previous experimental results. The transition dipole moments (TDMs) and dipole moments (DMs) are determined by the MRCI method. In addition, the abrupt variations of the DMs for the 1$^{5}\Sigma^{+}$ and 2$^{5}\Sigma^{+}$ states at the avoided crossing point are attributed to the variation of the electronic configuration. The opacity of SiS at a pressure of 100 atms is presented across a series of temperatures. With increasing temperature, the expanding population of excited states blurs the band boundaries.
中图分类号: (Relativistic corrections, spin-orbit effects, fine structure; hyperfine structure)