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.
作者
李瑞
桑纪群
林晓贺
李建军
梁桂颖
吴勇
Rui Li;Jiqun Sang;Xiaohe Lin;Jianjun Li;Guiying Liang;Yong Wu(Department of Physics,College of Science,Qiqihar University,Qiqihar 161006,China;National Key Laboratory of Computational Physics,Institute of Applied Physics and Computational Mathematics,Beijing 100088,China;Faculty of Foundation,Space Engineering University,Beijing 101416,China;School of Data Science and Artificial Intelligence,Jilin Engineering Normal University,Changchun 130052,China;HEDPS,Center for Applied Physics and Technology,Peking University,Beijing 100084,China)
基金
Project supported by the National Natural Science Foundation of China (Grant Nos. 11934004 and 12203106)
Fundamental Research Funds in Heilongjiang Province Universities, China (Grant No. 145109127)
the Scientific Research Plan Projects of Heilongjiang Education Department, China (Grant Nos. WNCGQJKF202103 and DWCGQKF202104)。
