用变分代数能量自洽法研究NaH和CsH电子基态的解析势能函数  

Analytical Potential Energy Functions of NaH and CsH Electronic Ground State Using Variational Algebraic Energy Consistent Method

作　　者：詹杰[1] 樊群超[1] 付佳[1] 范志祥[2] 张春国[1] 

机构地区：[1]西华大学理学院,四川成都610039 [2]四川大学原子与分子物理研究所,四川成都610065

出　　处：《西华大学学报（自然科学版）》2017年第3期91-95,共5页Journal of Xihua University:Natural Science Edition

基　　金：西华大学重点科研基金(Z1513323);西华大学2016年度"西华杯"大学生创新创业项目(LXY2016001);研究生创新基金(ycjj2016101)

摘　　要：使用研究双核分子微观振动能量的变分代数法(variational algebraic method,VAM)计算获得NaH和CsH 2个分子电子基态的完全振动能谱;从这些精确的VAM完全振动能谱出发,利用变分代数能量自洽法(variational algebraic energy consistent method,VAECM),通过调节参数λ确定NaH-X^1∑+和CsH-X^1∑+2个分子电子基态的解析势能函数。获得的势能曲线能准确地重复电子态在低激发振动区域已有的实验振动能级,同时在高激发振动离解区和渐近区也给出一个准确的振动物理行为,并正确地收敛于实验离解能。研究结果表明,所获得的VAM完全振动能谱和VAECM解析势能函数优于目前其他方法的研究结果。The full vibrat ional energies of NaH and CsH molecule electronic ground states are calculated by using the variational algebraic method （VAM） established in our previous work. And then, accurate analytical potential energy function is determined by the variational algebraic energy consistent method （ VAECM） with an adjustable parameter X for each electronic state. The potential en-ergy curves not only repeated known experimental vibrational energies well in low vibrational excited states, but also had a correct phys-ical behavior in the region of the dissociation area, and correctly converged to the experimental dissociation energy. The results show that the VAECM analytic potential energy function is better than the research results of other methods for each electronic state in this work.

关 键 词：NAH CsH 振动能谱 解析势能函数 变分代数能量自洽法 

分 类 号：O433.2[机械工程—光学工程] O433.3[理学—光学]