Accurate ab initio rovibronic spectrum of the X 1Σg+ and B 1Σu+ states in Ar2
Accurate ab initio rovibronic spectrum of the X 1Σg+ and B 1Σu+ states in Ar2
复制标题
Ar2 中 X 1Σg+ 和 B 1Σu+ 态的精确从头算电子振动谱
DOI：
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发表时间：
1998
期刊：
影响因子：
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通讯作者：
H. Koch
中科院分区：
文献类型：
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作者：
B. Fernández;H. Koch
利用最近发展起来的耦合团簇响应方法，计算了Ar 2的X1 ~（？）g+和B 1 ~（？）u+电子态的精确势能曲线，并计算了其最低振子能级.计算结果与已有的光谱数据吻合得很好，并表明B 1 u+态的实验振动编号发生了重新分配.
Using recently developed coupled-cluster response methods, accurate potential curves for the X 1Σg+ and B 1Σu+ electronic states of Ar2 are evaluated and the lowest rovibronic energy levels are calculated. The results are in very good agreement with the experimentally available spectroscopic data, and suggest a reassignment of the experimental vibrational numbering in the B 1Σu+ state.