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N2+基态的势能函数和光谱常数

Yunguang ZHANG

Journal of Chongqing University of Science and Technology(Natural Sciences Edition)（2013）

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Abstract
采用多组态准简并微扰理论方法在MCP-TZP基组下,扫描计算了N2+(X2Σg+)分子离子基态的势能曲线；应用原子分子反应静力学基本原理推导出了N2+分子离子基态的离解极限；通过最小二乘法将势能曲线拟合得到其Murrell-Sorbie函数,根据力常数与光谱常数的关系计算出光谱数据,通过比较发现它们与实验值符合得非常好,说明N2+基态可用Murrell-Sorbie函数准确描述.
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Key words
spectroscopic parameters,model core potential,Murrell-Sorbie function
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