首页|Spectroscopy and molecule opacity investigation on excited states of SiS

Spectroscopy and molecule opacity investigation on excited states of SiS

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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 A-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 15∑+and 25∑+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.

SiSopacityexcited statespectroscopic constantconfiguration interaction

李瑞、吕浩男、桑纪群、刘晓华、梁桂颖、吴勇

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College of Teacher Education,Qiqihar University,Qiqihar 161006,China

National Key Laboratory of Computational Physics,Institute of Applied Physics and Computational Mathematics,Beijing 100088,China

Department of Physics,College of Science,Qiqihar University,Qiqihar 161006,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

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黑龙江省自然科学基金国家重点研发计划国家自然科学基金Fundamental Research Funds in Heilongjiang Province Universities,ChinaFoundation of National Key Laboratory of Computational Physics

LH2022A0262022YFA1602500119340041451093096142A05QN22006

2024

10.1088/1674-1056/ad20dc

中国物理B(英文版)
中国物理学会和中国科学院物理研究所

中国物理B(英文版)

CSTPCDEI
影响因子：0.995
ISSN：1674-1056
年,卷(期)：2024.33(5)
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