利用一种新的势能函数精确计算双原子的光谱参数

A novel scheme for potential energy functions of diatomic molecules is derived using a function with phase factors. Six kinds of potential curves of common shapes are obtained by adjusting the phase factors. Spectroscopic parameters of the ground states for ten kinds of molecules are calculated using the potential energy functions. The results agree well with experimental data.     

HeH^＋分子积分的计算

推导了可以用于HeH^＋双原子分子计算的1s型Gaussian函数积分公式,并将其运用到HeH^＋分子STO-3G基组的计算中.详细地计算了重叠积分、动能积分、核吸引能积分和双电子积分,给出了对应的每一项积分的数值.     

双原子分子势能函数的研究进展

双原子分子的势能函数是原子与分子物理重要而基本的理论问题，又是许多重要理论和实验研究的基础。文章综述了双原子分子势能函数的研究进展，并对不同势能函数的优劣和应用进行了简要的评迹，简要讨论了几个值得进一步研究的主要方面。     

H2,HF分子结构及势能函数对比研究

通过二次组态相互作用方法 QCISD,选用CC-PVTZ基组对H2,HF分子进行结构优化,分别选用Morse函数、Rydberg函数、赝高斯函数、Murrell-Sorbie函数、Hulbret-Hirschfelder函数对H2,HF基态分子进行研究,利用最小二乘法拟合,得到势能函数解析表达式,导出力常数(f2,f3,f4)和光谱常数(ωe,Be,αe,ωe,χe),结果表明:用Murrell-Sorbie函数计算出的f2,f3,f4与(ωe,Be,αe,ωe,χe)与实验数据非常吻合,H2,HF基态分子结构及势能函数可用Murrell-Sorbie函数正确表达。     

Surface Modification of Cu-Cr Complex by NIR and MIR Laser简

Irradiated by infrared laser, the surface reducibility and adsorbability of Cu-Cr complex could be improved, owing to the interaction of photo-fragmentation and laser texturing. Analyzed by the binding energy spectra and the auger spectra, the valence states of chromium ion and copper ion were+3 and+1 after radiation respectively, which still had the reducibility to release electrons. In contrast with the near-infrared(NIR)1 064 nm and mid-infrared(MIR) 10 600 nm laser at the same average output power of 15 W, the reduced metal percentage in the Cu-Cr complex was obviously distinguished at the depth from nanometer to micron. After chemical plating, the average coating thickness and mean-square deviation of the NIR sample were 11.61 μm and 0.30 for copper layer, and 2.69 μm and 0.08 for nickel layer. The results were much better than those of the MIR sample.     

具有在位势和力常数交错的一维双原子链晶格振动色散关系

在简谐近似下,求解了具有在位势和力常数交错的一维双原子链晶格振动的运动学方程.分析了在位势和力常数交错对晶格振动链声学支和光学支的影响.发现了在位势的存在使晶格链产生能隙,并且随在位势的增大,晶格振动频谱发生移动;当在一定的条件下,可使该晶格不存在声学模;交错力常数之比也能提升晶格振动频谱,尤其是对光学支的影响更为显著.