Na2分子部分电子态的完全振动能谱和离解能的精确研究

对于大多数双原子分子的电子态，用现代实验方法或精确的量子理论方法往往可以获得含m个振动能级的能谱子集合［Ev］，而不易得到包含最高振动能级在内的所有高振动量子态能级的完全振动能谱{Ev}.鉴于Na2分子电子态的振动能谱和分子离解能De在实际研究和应用中的重要性，使用基于微扰理论的代数方法（AM），获得了Na2分子一些电子态的振动光谱常数和完全振动能谱；使用基于AM的代数能量方法（AEM）获得了这些电子态的正确离解能.研究结果表明：AM方法能从少数精确的实验能级获得精确的分子振动光谱常数集合和正确的完全振动能谱{Ev}，AEM方法获得的分子离解能比由文献发表的振动光谱常数计算得到的近似离解能值更准确，对于难以获得分子离解能的那些电子激发态，AEM方法能给出合理的离解能数据. 关键词： Na2分子 代数方法 振动能级 离解能 电子激发态

Studies on the full vibrational energy spectra and molecular dissociation energies for some electronic states of Na2 molecule

Modern experimental methods or accurate quantum theory methods usually may obtai n a vibrational energy subset E v] containing m energies, but it may be very difficult to have all the excited high-lying vibrational energies for t he electronic states of most diatomic molecules. Since the full vibrational spec trum and the molecular dissociation energies of the electronic states of Na 2 molecu le ar e very important in many studies and applications, the vibrational spectroscopic constants and the full vibrational spectra of some electronic states of Na 2 m olecules are acqnired using the algebraic method (AM), and the dissociation ener gy (D E) of these states are obtained using the algebraic energy method (AEM). The res ults show that AM can give accurate vibrational spectroscopic constants and co rre ct full vibrational energy spectrum {E v} from experimental vibrational ene rgy subs et E v], and the molecular dissociation energies obtained using the AEM have much better accuracy than those generated using the vibrational constants given in the literature . The AEM can give reliable values of the dissociation energies for some excited electronic states whose DE may not be available in the literture.