Analytical potential curves of some hydride molecules using algebraic and energy-consistent method

被引:7
作者
Fan, Qunchao [1 ]
Sun, Weiguo [1 ,2 ]
Feng, Hao [1 ]
Zhang, Yi [2 ]
Wang, Qi [2 ]
机构
[1] Xihua Univ, Res Ctr Adv Computat, Sch Phys & Chem, Chengdu 610039, Peoples R China
[2] Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, Peoples R China
基金
中国国家自然科学基金;
关键词
DIATOMIC-MOLECULES; ELECTRONIC-STRUCTURE; STATE; MODEL; IONS; SPECTROSCOPY; BE-2; FIT; HF;
D O I
10.1140/epjd/e2013-40437-2
中图分类号
O43 [光学];
学科分类号
070207 ; 0803 ;
摘要
Based on the algebraic method (AM) and the energy consistent method (ECM), an AM-ECM protocol for analytical potential energy curves of stable diatomic electronic states is proposed as functions of the internuclear distance. Applications of the AM-ECM to the 6 hydride electronic states of HF-X-1 Sigma(+), DF-X-1 Sigma(+), (DCl)-Cl-35-X-1 Sigma(+), (LiH)-Li-6-X-1 Sigma(+), (LiH)-Li-7-X-1 Sigma(+), and (LiD)-Li-7-X-1 Sigma(+) show that the AM-ECM potentials are in excellent agreement with the experimental RKR data and the full AM-RKR data, and that the AM-ECM can obtain reliable analytical potential energies in the molecular asymptotic and dissociation region for these molecular electronic states.
引用
收藏
页数:6
相关论文
共 34 条