Studies on full vibrational spectra and dissociation energies of some diatomic molecular electronic states using algebraic approaches

被引:36
作者
Sun, WG [1 ]
Ren, WY
Hou, SL
Feng, H
机构
[1] Sichuan Univ, Coll Chem Engn, Inst Phys, Chengdu 610065, Sichuan, Peoples R China
[2] Xihua Normal Univ, Inst Theoret Phys, Sichuan 637002, Peoples R China
基金
中国国家自然科学基金; 国家教育部科学基金资助;
关键词
D O I
10.1080/01449290500102185
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
An algebraic energy method (AEM) is suggested as an alternative theoretical approach to generate molecular dissociation energy De's. The AEM is used to evaluate accurate full vibrational energy spectra {E-v} and De in this study for 14 diatomic electronic states of Li-2, Na-2, Rb-2, K-2 and Sr-2 molecules: the 1 (1)Pi(g), a(3)Sigma(u)(+), 1 (3)Delta(g), and 2(3)Delta(g) states of Li-2; the X(1)Sigma(g)(+), 6(1)Sigma(g)(+), 1(3)Delta(g) and 2(3)Delta(g) states of Na-2; the X(1)Sigma(g)(+) and a(3)Sigma(u)(+) states of K-2; the X(1)Sigma(g)(+) and 1 (1)Pi(g) states of Rb-2 and the X(1)Sigma(g)(+) state of Sr-2 molecule. Studies show that present vibrational energies in the full spectrum {E-v} are accurate, and the AEM D-e have an accuracy better than one percent when they are compared with experimental dissociation energies. The AEM can generate reliable De's for electronic states whose molecular dissociation energies may be difficult to obtain experimentally and/or theoretically.
引用
收藏
页码:2335 / 2345
页数:11
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