摘要
用作者建立的研究双原子分子精确振动势能函数的能量自洽法(energyconsistentmethod,ECM),对四个双原子分子电子态———溴分子的两个激发态β1g(3P2)态和A'(2μ3Π)态,碘分子的激发态1μ(1D)和氯分子的激发态A'(2μ3Π)态的势能函数进行了研究.结果表明ECM势可很好地与Rydberg-Klein-Rees(RKR)数据相符合,得到了比常用的Morse势和Huxley-Murrell-Sorbie(HMS)势更加令人满意的结果.表明ECM势的确能更好地描述双原子分子电子态振动离解全过程的物理行为,ECM是一种简便易行的研究振动势能函数的成功方法.
Potential energy curves for the excited states of some halogen diatomic molecules have been studied using the energy-consistent method (ECM). The results of these states, beta1(g) (P-3(2)) and A' (2(mu)(3) Pi) of Br-2, 1mu (D-1) of I-2 and A' (2mu(3)Pi) of Cl-2, show that the ECM potential is superior to give correct full range potential to other potentials such as Morse and Huxley-Muffell-Sorbie (HMS) potential, especially for the electronic excited states of the halogen diatomic molecules. It is seen that ECM method is not only successfully applicable for the electronic states of lighter molecules but also for those of heavier molecules.
出处
《物理化学学报》
SCIE
CAS
CSCD
北大核心
2003年第4期293-296,共4页
Acta Physico-Chimica Sinica
基金
国家自然科学基金(10074048)
教育部科学基金资助项目~~
关键词
卤素双原子分子
激发态
势函数
能量自洽法
分子振动
energy consistent method
potential energy function
halogen diatomic molecules
excited states
