Refinement of the experimental energy levels of higher 2D Rydberg states of the lithium atom with very accurate quantum mechanical calculations

Keeper L. Sharkey; Sergiy Bubin; Ludwik Adamowicz

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Refinement of the experimental energy levels of higher 2D Rydberg states of the lithium atom with very accurate quantum mechanical calculations

机译：用非常精确的量子力学计算改进锂原子的较高2 Rydberg态的实验能级

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Very accurate variational non-relativistic calculations are performed for four higher Rydberg 2D states (1s2nd1, n = 8, …, 11) of the lithium atom (7Li). The wave functions of the states are expanded in terms of all-electron explicitly correlated Gaussian functions and finite nuclear mass is used. The exponential parameters of the Gaussians are optimized using the variational method with the aid of the analytical energy gradient determined with respect to those parameters. The results of the calculations allow for refining the experimental energy levels determined with respect to the 2S 1s22s1 ground state. © 2011 American Institute of Physics Article Outline INTRODUCTION THE REFINING PROCEDURE BASIS SET AND ITS OPTIMIZATION RESULTS SUMMARY

机译：对锂原子（7 ）的四个更高的Rydberg 2 D状态（1s2 nd1 ，n = 8，...，11）进行了非常精确的变分非相对论计算。李）。根据全电子显式相关的高斯函数扩展了状态的波函数，并使用了有限的核质量。高斯指数函数的参数使用变分方法，借助相对于这些参数确定的分析能梯度进行优化。计算结果有助于细化针对2 S 1s2 2s1 基态确定的实验能级。 ©2011美国物理研究所文章大纲提炼程序基础集及其优化结果摘要

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来源
《Journal of Chemical Physics》 |2011年第19期|p.1-4|共4页
作者
Keeper L. Sharkey; Sergiy Bubin; Ludwik Adamowicz;
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作者单位

Department of Chemistry and Biochemistry, University of Arizona, Tucson, Arizona 85721, USA;

Department of Physics and Astronomy, Vanderbilt University, Nashville, Tennessee 37235, USA;

Department of Chemistry and Biochemistry, University of Arizona, Tucson, Arizona 85721, USA|Department of Physics, University of Arizona, Tucson, Arizona 85721, USA;

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正文语种 eng
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关键词
atomic mass; atomic structure; ground states; lithium; Rydberg states; variational techniques;

机译：原子质量;原子结构;基态;锂;里德堡态;变分技术;

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1. Refinement of the experimental energy levels of higher 2D Rydberg states of the lithium atom with very accurate quantum mechanical calculations [J] . Sharkey K.L., Bubin S., Adamowicz L. The Journal of Chemical Physics . 2011,第19期

机译：用非常精确的量子力学计算细化锂原子的更高2D Rydberg态的实验能级
2. Prediction of ~2D Rydberg energy levels of ~6Li and ~7Li based on very accurate quantum mechanical calculations performed with explicitly correlated Gaussian functions [J] . Bubin S., Sharkey K.L., Adamowicz L. The Journal of Chemical Physics . 2013,第16期

机译：基于使用精确相关的高斯函数执行的非常精确的量子力学计算，对〜6Li和〜7Li的〜2D Rydberg能级进行预测
3. Quantum Defect and the Anticrossings of Diamagnetic Energy Levels of Rydberg Lithium Atom [J] . 自然科学进展（英文版） . 1994,第002期

机译：里德伯格锂原子的量子缺陷和反磁能级的反交叉
4. The 2-level Rydberg Atom: The Electron of Cavity Quantum Electrodynamics [C] . International centennial symposium on the electron . 1998

机译：2级Rydberg原子：空腔电动电动电动机
5. Very accurate quantum mechanical non-relativistic spectra calculations of small atoms & molecules employing all-particle explicitly correlated Gaussian basis functions [D] . Sharkey, Keeper L. 2015

机译：使用全粒子显式相关的高斯基函数对小原子和分子进行非常精确的量子力学非相对论谱计算
6. The Protonation Status of Compound II in Myoglobin Studied by a Combination of Experimental Data and Quantum Chemical Calculations: Quantum Refinement [O] . Kristina Nilsson, Hans-Petter Hersleth, Thomas H. Rod, 2004

机译：结合实验数据和量子化学计算研究肌红蛋白中化合物II的质子化状态：量子精细化
7. Refinement of the experimental energy levels of higher 2D Rydberg states of the lithium atom with very accurate quantum mechanical calculations [O] . Sharkey Keeper L., Bubin Sergiy, Adamowicz Ludwik 2011

机译：用非常精确的量子力学计算改进锂原子的更高2D Rydberg态的实验能级

Refinement of the experimental energy levels of higher 2D Rydberg states of the lithium atom with very accurate quantum mechanical calculations

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