引用本文:
张云光, 高涛, 李桂霞, 张传瑜, 陈东, 朱正和. He2+和He2++分子离子基态和激发态的特性研究[J]. 物理化学学报,
2006, 22(07): 780-785.
doi:
10.3866/PKU.WHXB20060703
Citation: ZHANG Yun-Guang, GAO Tao, LI Gui-Xia, ZHANG Chuan-Yu, CHEN Dong, ZHU Zheng-He. Study on the Characteristics of the Ground States and Excited States of He2+ and He2++ Molecule Ions[J]. Acta Physico-Chimica Sinica, 2006, 22(07): 780-785. doi: 10.3866/PKU.WHXB20060703
Citation: ZHANG Yun-Guang, GAO Tao, LI Gui-Xia, ZHANG Chuan-Yu, CHEN Dong, ZHU Zheng-He. Study on the Characteristics of the Ground States and Excited States of He2+ and He2++ Molecule Ions[J]. Acta Physico-Chimica Sinica, 2006, 22(07): 780-785. doi: 10.3866/PKU.WHXB20060703
He2+和He2++分子离子基态和激发态的特性研究
摘要:
采用SAC/SAC-CI方法在CC-PV5Z基组下, 计算研究了He2+、He2++的基态及低激发态的分子特性, 给出了其基态和一些激发态的势能函数和光谱数据(Be、αe、ωe和ωeχe). 从群论出发推导了相应状态的离解极限；与已有实验结果的He2+(X2Σu+)相比, 计算结果令人满意. 还计算了激发态2Πu、4Σu+和4Πg的结构与光谱数据. 对于He2++, 计算的九个电子态中只有三个态(X1Σg+、1Σg+和1Σu+)属束缚态, 并得到了其光谱常数. 用价键理论模型的不相交规则对He2++基态的势能曲线极大点产生的原因做了较好的分析.
English
Study on the Characteristics of the Ground States and Excited States of He2+ and He2++ Molecule Ions
Abstract:
The molecule structures for the ground and low-lying states of He2+ and He2++ are calculated using the SAC/SAC-CI with the basis set CC-PV5Z. The analytical forms of potential energy function are least-squared-fitted from the potential energy and the corresponding spectroscopic data are derived out. For He2+, the obtained spectroscopic data of X2Σu+ are in well agreement with the experimental data and the results for the excited states 2Πu, 4Σu+, and 4Πg, are worked out for the first time. For He2++, the results indicate that only the ground state X1Σg+ and excited states 1Σg+, 1Σu+ among the nine calculated states are bound states. The spectroscopic constants corresponding to these three states are worked out, and the origin of the energy barriers in the ground states X1Σg+ energy curve has been explained using the avoided crossing rules of valence bond model.
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