【摘要】 耦合团簇理论的CCSD（T）/CC-PVQZ和组态相互作用理论的QCISD（T）/CC-PVQZ两种方法对Al₂ⁿ±（n,0,1,2）分子离子的势能函数和能级进行了研究.计算结果表明:Al₂ⁿ（n=0,±1,±2）均可能稳定存在,其稳定态的电子态分别是:³∑_g（Al₂）、²∑_g（Al₂⁺）,⁴∑_g（Al₂^-）,³∑_g(Al₂^2-)和³∑_g(Al₂²⁺).其中Al₂²⁺的势能函数曲线呈"火山态"型.本文用四参数Murell-Sorbie势拟合了除Al₂²⁺外的四个分子离子的势能函数,该函数对这些曲线拟合得很好,但它对Al₂²⁺的势能函数的拟合较差,本文用七参数Murell-Sorbie势拟合了Al₂²⁺分子亚稳态双原子分子离子势能函数,其拟合曲线与势能函数曲线符合得很好.同时讨论了电荷对势能函数和能级的影响.更多还原

【Abstract】 The potential energy functions and energy level of Al₂^n±（n=0,1,2） have been analyzed by CCSD（T）/CC-PVQZ and QCISD（T）/CC-PVQZ.The results show that all of AlAl₂^n±（n = 0,±l,±2） can exist stably.The electronic states of their stable states are ³∑_g（Al₂）、²∑_g（Al₂⁺ ）,⁴∑_g（Al₂^- ）,³∑_g（Al₂²） and³∑g(Al₂²⁺ ) respectively.Among them,the potential energy curves of Al₂²⁺ are like a "volcano".The potential energy curves of Al₂²⁺ have been fitted with the seven-parameter Murell-Sorbie functions.It has been found that the fitting cures of the meta-stable ions Al₂²⁺ are well in accordance with its potential energy curve.The other potential curves are fitted with the four-parameter Murell-Sorbie functions.They are also well in accordance with their potential energy curves.At the same time,the effect of charge on the potential energy functions and energy levels have been discussed.更多还原