1. Molecule opacity study on low-lying states of CS.
- Author
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Li, Rui, Sang, Jiqun, Lin, Xiaohe, Li, Jianjun, Liang, Guiying, and Wu, Yong
- Subjects
- *
DIPOLE moments , *EXCITED states , *BOUND states , *POTENTIAL energy , *ELECTRONIC structure - Abstract
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 vibrationâ€"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. [ABSTRACT FROM AUTHOR]
- Published
- 2022
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