中国物理B ›› 2022, Vol. 31 ›› Issue (10): 103101-103101.doi: 10.1088/1674-1056/ac834f
• ATOMIC AND MOLECULAR PHYSICS • 上一篇 下一篇
Rui Li(李瑞)1,2, Jiqun Sang(桑纪群)1, Xiaohe Lin(林晓贺)3,2,†, Jianjun Li(李建军)1, Guiying Liang(梁桂颖)4, and Yong Wu(吴勇)2,5,‡
Rui Li(李瑞)1,2, Jiqun Sang(桑纪群)1, Xiaohe Lin(林晓贺)3,2,†, Jianjun Li(李建军)1, Guiying Liang(梁桂颖)4, and Yong Wu(吴勇)2,5,‡
摘要: CS molecule, which plays a key role in atmospheric and astrophysical circumstances, has drawn great attention for long time. Owing to its large state density, the detailed information of the electronic structure of CS is still lacking. In this work, the high-level MRCI+Q method is used to compute the potential energy curves, dipole moments and transition dipole moments of singlet and triplet states correlated with the lowest dissociation limit of CS, based on which high accurate vibration—rotation levels and spectroscopic constants of bound states are evaluated. The opacity of CS relevant to atmospheric circumstance is computed at a pressure of 100 atms for different temperatures. With the increase of temperature, band systems from different transitions mingle with each other, and band boundaries become blurred, which are originated from the increased population on vibrational excited states and electronic excited states at high temperature.
中图分类号: (Potential energy surfaces for excited electronic states)