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Improved Calculation of Vibrational Energy Levels in F2 Molecule using the RKR Method
Jian-kun Wang*,Zhen-sen Wu
Author NameAffiliationE-mail
Jian-kun Wang* Received on December 23, 2009; Accepted on March 5, 2010 jkwang@mail.xidian.edu.cn 
Zhen-sen Wu Received on December 23, 2009; Accepted on March 5, 2010  
Abstract:
The potential energy curves of the ground state X2+g of the fluorine molecule have been ac-curately reconstructed employing the Ryderg-Klein-Rees (RKR) method extrapolated by a Hulburt and Hirschfeler potential function for longer internuclear distances. Solving the cor-responding radial one-dimensional Schr?dinger equation of nuclear motion yields 22 bound vibrational levels above v=0. The comparison of these theoretical levels with the experimen-tal data yields a mean absolute deviation of about 7.6 cm-1 over the 23 levels. The highest vibrational level energy obtained using this method is 13308.16 cm?1 and the relative de-viation compared with the experimental datum of 13408.49 cm-1 is only 0.74%. The value from our method is much closer and more accurate than the value obtained by the quantum mechanical ab initio method by Bytautas. The reported agreement of the vibrational levels and dissociation energy with experiment is contingent upon the potential energy curve of the F2 ground state.
Key words:  Potential energy function, Fluorine, Vibrational levels distribution, RKR method
FundProject:
Improved Calculation of Vibrational Energy Levels in F2 Molecule using the RKR Method
王建坤*,吴振森
摘要:
采用Hulburt和Hirschfeler势能函数,把利用Ryderg-Klein-Rees方法建立的氟分子基态势能曲线外推到整个的分子离解区间. 在外推法所建立的势能曲线的基础上求解氟分子的径向薛定谔方程,获得了最高振动量子数为22的各级振动能级. 各个振动能级分别与实验值进行比较,其平均绝对偏差约为7.6 cm-1,计算所得的相对势能曲线最低点的离解能与其实验值13408.49 cm-1的相对偏差约为0.74%.用本方法计算得到的氟分子基态的势能曲线和离解能比Bytautas用量子力学从头算方法得到的值更接近于实验值,也更准确.
关键词:  势能曲线,氟,振动能级,Ryderg-Klein-Rees方法
DOI:10.1088/1674-0068/23/02/155-159
分类号: