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首页> 外文期刊>The Journal of Chemical Physics >Electron affinity of ~7Li calculated with the inclusion of nuclear motion and relativistic corrections
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Electron affinity of ~7Li calculated with the inclusion of nuclear motion and relativistic corrections

机译:通过核运动和相对论校正计算得出的〜7Li的电子亲和力

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Explicitly correlated Gaussian functions have been used to perform very accurate variational calculations for the ground states of ~7Li and ~7Li~-.The nuclear motion has been explicitly included in the calculations(i.e.,they have been done without assuming the Born-Oppenheimer(BO) approximation).An approach based on the analytical energy gradient calculated with respect to the Gaussian exponential parameters was employed.This led to a noticeable improvement of the previously determined variational upper bound to the nonrelativistic energy of Li~-.The Li energy obtained in the calculations matches those of the most accurate results obtained with Hylleraas functions.The finite-mass(non-BO)wave functions were used to calculate the alpha~2 relativistic corrections(alpha= 1/c).With those corrections and the alpha~3 and alpha~4 corrections taken from Pachucki and Komasa [J.Chem.Phys.125,204304(2006)],the electron affinity(EA)of ~7Li was determined.It agrees very well with the most recent experimental EA.
机译:显式相关的高斯函数已用于对〜7Li和〜7Li〜-的基态执行非常精确的变分计算。核运动已明确包含在计算中(即在不假设Born-Oppenheimer的情况下完成了核运动( BO)近似)。采用了一种基于针对高斯指数参数计算的解析能量梯度的方法,这导致了先前确定的Li〜-的非相对论能量的变分上限的显着改善。计算中与使用Hylleraas函数获得的最准确结果相匹配。使用有限质量(非BO)波函数来计算alpha〜2相对论校正(alpha = 1 / c)。取自Pachucki和Komasa的〜3和alpha〜4校正[J.Chem.Phys.125,204304(2006)],确定了〜7Li的电子亲和力(EA)。与最近的实验非常吻合元素EA。

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