摘要
本文采用考虑了Davidson修正的内收缩多参考组态相互作用(icMRCI)方法,计算了N_(2)^(+)体系的X^(2)∑_(g)^(+),A^(2)Π和B^(2)∑_(u)^(+)电子态的势能曲线、光谱常数和偶极跃迁矩阵元.根据计算的分子结构数据,给出了配分函数,并模拟了压强在100 atm(1 atm=1×10^(5)Pa)的条件下,温度分别为295,500,1000,2000,2500,5000和10000 K的不透明度.结果表明,由于激发态的布居数随着温度的升高逐渐增多,不透明度分布的波长范围逐渐增大,并且不同谱带的分界线也逐渐变得模糊.本工作中计算的N^(+)分子离子不透明度,还在相同压强和温度条件下与其中性分子不透明度进行了对比,发现无论是波长分布范围还是峰值结构都存在显著差异.本工作系统分析了温度效应对氮气分子离子不透明度的影响,可以为天体物理领域提供理论和数据支持.
The potential curves,spectroscopic constants and dipole moments for X^(2)∑_(g)^(+),A^(2)Πand B^(2)∑_(u)^(+)state of Nare calculated by the internal contraction multi reference configuration interaction(icMRCI)method,with Davidson correction taken into consideration.According to the results of molecular structures,we present the partition function in a temperature range of 100-40000 K and the opacities at different temperatures(295,500,1000,2000,2500,5000 and 10000 K)under a fixed pressure of 100 atm.It is found that the populations of excited states increase with temperature increasing,as a result,the wavelength range of opacity also increases and band boundaries for different transitions gradually become obscure.In comparison with the cases of Nwith the same pressure and temperature,significant discrepancies are found in the wavelength ranges and structures of opacity of Nfor the present work.The influence of temperature on the opacity of Nis studied systematically in the present work,which is expected to provide theoretical and data support for astrophysics.
作者
陈晨
赵国鹏
祁月盈
吴勇
王建国
Chen Chen;Zhao Guo-Peng;Qi Yue-Ying;Wu Yong;Wang Jian-Guo(Institute of Modern Physics,Fudan University,Shanghai 200433,China;College of Data Science,Jiaxing University,Jiaxing 314001,China;National Key Laboratory of Computational Physics,Institute of Applied Physics and Computational Mathematics,Beijing 100088,China;HEDPS,Center for Applied Physics and Technology,and College of Engineering,Peking University,Beijing 100871,China)
出处
《物理学报》
SCIE
EI
CAS
CSCD
北大核心
2022年第19期65-73,共9页
Acta Physica Sinica
基金
国家重点研发计划(批准号:2017YFA0403200)
国家自然科学基金(批准号:12105119)资助的课题。
关键词
氮气分子离子
光谱常数
不透明度
nitrogen cation
spectroscopic constants
opacities
