VN分子R线系跃迁结构的研究与分析

本文借助孙卫国课题组建立的能精确计算双原子分子R线系发射谱线的物理公式，利用实验上获得的低振动态跃迁谱线数据研究了电极材料VN分子电子态f¹Φ–a¹Δ以及电子态d¹∑⁺–X³Δ₁等跃迁体系的（0，0）跃迁带的R线系发射谱线. 从理论上预言了实验上难以获得的该跃迁带R线系高振转激发态的跃迁结构，为急需VN分子内部结构的其他研究领域提供了重要的结构信息. 从这些公式出发，我们定义了表征实验测定谱线对新谱线的贡献度C（contribution）参数，进一步分析了高激发振转跃迁谱线的相互依赖关系，结果表明该物理公式不仅很好地复现了已知的实验数据，正确地预言了实验未能测定的高激发振转跃迁谱线，而且还能了解不同实验谱线对新谱线的贡献程度，基于这些贡献度，实验学家可以将有限的资源更好地进行分配，重点研究那些贡献度大的振转跃迁谱线. 关键词： 双原子分子 跃迁谱线 贡献度 VN

Studies on the R-branch emission spectral lines of VN molecules

Vanadium nitride is an important metallurgical additive and a good electrode material. Studying its interior microstructure is necessary for fully understanding its intrinsic nature and for better applications. Two groups of known experimental transition data of low-lying rotational quantum states and the analytical formula derived by Sun group in their previous works are used in this work to predict the high-lying accurate R-branch emission spectra of the (0, 0) band in the f¹Φ–a¹Δ and d¹∑⁺–X³Δ₁ systems of the VN molecule. Theoretical results not only reproduce all known experimental spectral lines accurately, but also generate correct values of the unknown spectral lines up to J=80 that are not available experimentally. This study defines a contribution degree C to measure the contributions of known experimental spectral lines to the predicted line. The contribution degree C makes it easier for one to understand the relationships and influences among the transition lines (rotational states) of the given system.
Keywords： diatomic molecule emission spectral lines contribution degree VN