NaLi分子的完全振动能谱和离解能的研究

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

文章使用作者建立的基于微扰理论的代数方法(AM),首次研究了碱金属异核双原子分子NaLi的X1∑^+、B^1Ⅱ、A^1∑^+三个电子态的振动光谱常数和振动能谱;使用基于AM的代数能量方法(AEM)研究了这些电子态的离解能.结果表明:根据少数精确的实验振动能级[E_v],用AM方法获得了精确的分子振动光谱常数集合,还首次获得了包含所有高振动量子态能级的正确的完全振动能谱{E_v};用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离解能值更准确.

The algebraic method (AM) is used for the first time to study the vibrational spectroscopic constants and the vibrational spectra of three electronic states of alkali heteronuclear diatomic molecule: NaLi — X1~∑^+、B^1Π、A^1∑^+ state. The dissociation energies (DE) of these states are studied using the algebraic energy method (AEM). The results show that AM can obtain accurate vibrational spectroscopic constants and correct full vibrational energy spectrum { E_v } which includes all high-lying excited vibrational energies from a known accurate experimental vibrational energy subset [E_v ]. These high-lying vibrational energies may be difficult to obtain using modern experimental methods or accurate quantum theoretical methods. The molecular dissociation energies obtained using the AEM have much better accuracy than those generated using literature vibrational constants.