Molecule opacity study on low-lying states of CS

Abstract

CS molecule, which plays a key role in atmospheric and astrophysical circumstances, has drawn great attentions 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 are computed at a pressure of 100 atms for different temperatures. With the increasing 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 state at high temperature.

Spectroscopy and molecule opacity investigation on excited states of SiS

“…The opacities of molecules containing sulfur atoms have been extensively studied in the literature by employing the computational approach described in Section 2. [36,37] Molecular opacity is used to determine the species and abundance of elements in fusion physics and astrophysics. Based on the calculated DMs, TDMs, vibration-rotation levels and wavefunctions, the partition function and opacity of the X 1 Σ + , 1 1 Π and 2 1 Σ + states of SiS have been calculated.…”