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arXiv physics/0411174physics.atom-phphysics.chem-ph
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碱金属原子的高阶C_n色散系数

The higher order C_n dispersion coefficients for the alkali atoms

J. Mitroy, M. W. J. Bromley

摘要:

用二阶、三阶和四阶微扰理论计算了碱金属(Li、Na、K和Rb)原子从C_(11)到C_(16)的范德华系数。还计算了碱原子和氢的所有可能组合的色散系数。参数是在固定核哈密顿量对角化后由求和规则确定的。通过比较C_n/r^n势的径向依赖性,可以确定在哪些径向区域可以忽略各种高阶项。可以看出,当核间距大于20 a_0时,包括C_10/r^10的项会导致色散相互作用的精确度优于1%。这种精度水平主要是由于排斥(C_11,C_13,C_15)和吸引(C_12,C_14,C_16)色散力之间的偶然抵消而实现的。

英文摘要:

The van der Waals coefficients, from C_11 through to C_16 resulting from 2nd, 3rd and 4th order perturbation theory are estimated for the alkali (Li, Na, K and Rb) atoms. The dispersion coefficients are also computed for all possible combinations of the alkali atoms and hydrogen. The parameters are determined from sum-rules after diagonalizing the fixed core Hamiltonian in a large basis. Comparisons of the radial dependence of the C_n/r^n potentials give guidance as to the radial regions in which the various higher-order terms can be neglected. It is seen that including terms up to C_10/r^10 results in a dispersion interaction that is accurate to better than 1 percent whenever the inter-nuclear spacing is larger than 20 a_0. This level of accuracy is mainly achieved due to the fortuitous cancellation between the repulsive (C_11, C_13, C_15) and attractive (C_12, C_14, C_16) dispersion forces.

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