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基于能量变分思想,建立了双原子分子离子XY+势能函数的新解析形式--ECMI势.该势函数中的离子库仑作用势包含了各级高阶修正,变分可调且收敛迅速.本文用这种新的解析势能函数和离子的能量自洽法(Energy-consistent-method for ion, ECMI)研究了双原子分子离子CO+基态X2Σ+态的势能函数.结果表明,新的解析势能函数ECMI势更加适合用来描述双原子分子离子XY+的全程势能行为. 相似文献
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使用能量自洽法较系统地研究了部分氢化物及其同位素双原子分子的一些电子基态和激发态的势能:NaH,RbH分子的X1Σ+态,同位素分子HF和DF,H35Cl和D35Cl,6LiH,6LiD和7LiH的X1Σ+态,BH分子的a3Π,b3Σ-激发态,CH分子的A2Δ激发态和BeH分子的A2Π激发态.不仅得到了与基于实验的Rydberg-Klein-Rees势能或Inverted Perturbation Approach值或Configuration Interaction理论数据符合得很好的势能,而且获得了其他
关键词:
能量自洽
势能函数
氢化物 相似文献
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The P-branch emission spectra of (4,1) and (3,1) bands of the A~1π-X~1Σ~+ system of IrN molecule are studied using an analytical formula which is derived from elementary expression of molecular total energy by taking multiple spectral differences.It not only reproduces the known experimental transition lines,but also predicts the unknown spectral lines up to J=80 for each band by using a group of fifteen known experimental transition lines. 相似文献
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部分卤素双原子分子激发态的势函数 总被引:1,自引:0,他引:1
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(energy consistent method, 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. 相似文献
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The impact of vibrational wave function on low energy electron vibrational scattering from nitrogen molecule
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The vibrational wave function of the target theoretically plays an important role in the calculation of vibrational excitation cross sections. By a careful study of the differential cross sections resulting from different vibrational wave functions we find that cross sections are susceptible to vibrational wave functions. Minor changes in the vibration wave function may cause a significant change in the cross section. Even more surprising is that by selecting a few numbers of potential models(which determine the vibrational wave functions) we can often calculate the differential scattering cross section in much closer agreement with experiment in the framework of body-frame vibrational close-coupling theory, which suggest that an accurate potential energy may play a more important role in scattering than we thought before. 相似文献
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Reanalysis of the photoassociation spectrum of the weakly binding (6S 1/2 + 6P 3/2 ) 1 g 133 Cs 2 levels, reported in the previous study J. Mol. Spectro. 255 (2009) 106], is performed by using a Lu-Fano graph coupled to the improved LeRoy-Bernstein formula including two additional modified terms. A more accurate coefficient (c 3 ) is obtained for the leading long-range potential (-c 3 /R 3 ) of a diatomic molecule. 相似文献
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应用作者建立的基于微扰理论能级表达式的代数方法,研究了碱金属氢化物双原子分子6LiH,7LiH,NaH,KH,RbH和CsH的A1Σ+电子态的完全振动能谱{Eυ},并应用基于代数方法的代数能量方法分别研究了以上各分子电子态的离解能.得到了这些电子态的精确的振动光谱常数和包括接近分子离解极限在内的完全振动能谱以及正确的理论离解能,从而为许多需要这些双原子分子的精确振动光谱的科学研究提供了必要的数据.
关键词:
碱金属氢化物
代数方法
振动能级
离解能 相似文献