C_(2)+(X^(4)Σ_(g)^(-),1^(4)Σ_(u)^(+))离子体系解析势能函数、光谱常数和振动能级研究  

Study on the analytical potential energy function,spectroscopic parameters and vibrational energy levels for C_(2)+(X^(4)Σ_(g)^(-),1^(4)Σ_(u)^(+))

作　　者：陈治础 岳现房 孟凡华 满忠晓[1] CHEN Zhi-Chu;YUE Xian-Fang;MENG Fan-Hua;MAN Zhong-Xiao(School of Physics and Physical Engineering,Qufu Normal University,Qufu 273165,China;School of Physical Science and Intelligent Engineering,Jining University,Qufu 273155,China)

机构地区：[1]曲阜师范大学物理工程学院,曲阜273165 [2]济宁学院物理科学与智能工程学院,曲阜273155

出　　处：《原子与分子物理学报》2024年第3期53-59,共7页Journal of Atomic and Molecular Physics

摘　　要：采用多参考组态相互作用(MRCI)方法,结合aug-cc-pV6Z(AV6Z)基组,计算了C_(2)+(X^(4)Σ_(g)^(-),1^(4)Σ_(u)^(+))的势能曲线,计算过程中考虑了Davidson修正和相对论效应,并将结果外推至完备基组(CBS)的极限.基于得到的单点能量,用最小二乘法方法进行了Murrell-Sorbie函数拟合,得到了势能函数解析式(APEF).基于APEF,计算了C_(2)+(X^(4)Σ_(g)^(-),1^(4)Σ_(u)^(+))离子体系的离解能De,平衡核间距Re,光谱常数ωe,ωeχe,Be,αe,结果与实验和其他理论计算值符合较好.通过求解双原子分子核运动的Schr?dinger方程,得到了C_(2)+(X^(4)Σ_(g)^(-),1^(4)Σ_(u)^(+))在j=0时的振动能级.分别计算了每个振动态的惯性转动常数B_(v)及6个离心畸变常数D_(v),H_(v),L_(v),M_(v),N_(v),O_(v),画出了振动能级图像.该工作可以为后续研究工作提供数据参考.The potential energy curves of C_(2)+(X^(4)Σ_(g)^(-),1^(4)Σ_(u)^(+))are combined with aug-cc-pV6Z(AV6Z)base group calculated using the Davidson correction and relativistic effect are considered in the calculation process.The results are extrapolated to the limit of complete basis set(CBS).The fitting potential energy curves by the Murrell-Sorbie function and least square method are in good agreement with the ab initio results,and the analytical potential energy function(APEF)is obtained.Based on APEF,the dissociation energy D e,equilibrium distance R e and spectroscopic parametersωe,ωeχe,B e,αe of C_(2)+(X^(4)Σ_(g)^(-),1^(4)Σ_(u)^(+))are calculated.The results are in good agreement with the experimental and other theoretical calculated values.By solving the Schr dinger equation of diatomic molecular nucleus motion,vibrational energy levels of C_(2)+(X^(4)Σ_(g)^(-),1^(4)Σ_(u)^(+))at j=0 are obtained.The inertial rotation constant B v and 6 centrifugal distortion constants D_(v),H_(v),L_(v),M_(v),N_(v),O_(v)corresponding to each vibration state are calculated.The vibration energy levels are plotted.It can provide data reference for further research work.

关 键 词：解析势能函数 光谱常数 振动能级 

分 类 号：O561.3[理学—原子与分子物理]