引用本文格式: 雷良建,万冲,王兴炜,宋晓书. NH自由基基态及低激发态从头算研究 [J]. 四川大学学报: 自然科学版, 2020, 57: .
 
NH自由基基态及低激发态从头算研究
Ab initio study of ground and low excited states of NH radical
摘要点击 134  全文点击 19  投稿时间:2019-06-16  修订日期:2019-06-26
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DOI编号   
中文关键词   光谱常数  离心畸变常数  激发态
英文关键词   Spectroscopic constant  Centrifugal distortion constant  Excited state
基金项目   国家自然科学基金
作者单位E-mail
雷良建 贵州师范大学物理与电子科学学院 1569305766@qq.com 
万冲 贵州师范大学物理与电子科学学院  
王兴炜 贵州师范大学物理与电子科学学院  
宋晓书 贵州师范大学物理与电子科学学院 sxsh-1010@163.com 
Author NameAffiliationE-mail
LEI Liang-Jian School of Physics and Electronic Science, Guizhou Normal University 1569305766@qq.com 
WAN Chong School of Physics and Electronic Science, Guizhou Normal University  
WANG Xing-Wei School of Physics and Electronic Science, Guizhou Normal University  
SONG Xiao-Shu School of Physics and Electronic Science, Guizhou Normal University sxsh-1010@163.com 
中文摘要
    本文用耦合簇理论中的CCSD(T)方法和二次组态相互作用中的QCISD(T)方法并结合aug-cc-pv5z基组对NH自由基的基态和激发态进行从头计算研究. 我们拟合出了NH自由基基态和低激发态的势能函数, 以得到势能函数为基础计算出了NH自由基相应态的光谱常数, 并与实验值进行比较, 发现误差比较小; 通过求解NH自由基基态及激发态的径向Schr?dinger方程, 得到了NH自由基在转动量子数J=0时基态及低激发态的振动能级及离心畸变常数.
英文摘要
    We study the ground state and low excited states of NH radical by using the CCSD(T) method in the coupled cluster theory and the secondary configuration interaction QCISD(T) method combined with the aug-cc- pv5z basis set. The potential energy functions of the ground and excited states of NH radical were fitted. The spectroscopic constants of the corresponding states of NH radical were calculated based on the potential energy function, and compared with the experimental values, the error was found to be small. By solving the radial Schr?dinger equation of the ground and excited states of NH radical, the vibrational energy levels and centrifugal distortion constants of the ground and excited states of NH radical at the rotating quantum number J=0 are obtained.

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