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Interatomic potentials of metal dimers: probing agreement between experiment and advanced ab initio calculations for van der Waals dimer Cd2
International Reviews in Physical Chemistry ( IF 6.1 ) Pub Date : 2017-07-10 , DOI: 10.1080/0144235x.2017.1337371
T. Urbańczyk 1 , M. Strojecki 2 , M. Krośnicki 3 , A. Kędziorski 4 , P. S. Żuchowski 4 , J. Koperski 1
Affiliation  

Abstract A critical review of experimental studies and ab initio calculations of the low-lying ungerade excited and ground state interatomic potentials of Cd2 van der Waals dimer is presented. Consistency as well as discrepancies between experimental results and ab initio calculations are probed. In order to obtain better agreement with existing experimental data, fill in gaps in current knowledge and provide a unifying framework, advanced all-electron ab initio calculations were performed and simulations of the reported spectra were executed. From simulations of laser-induced fluorescence excitation and dispersed emission spectra, analytical and/or point-wise representations of the (51P1), B11u(51P1), a31u(53P1), (53P1) and c31u(53P2) excited-, and the (51S0) ground-state Cd2 interatomic potentials were obtained. The comparison of the ab initio calculated potentials with results of the analyses allows to illustrate a current state-of-the-art of theory-and-experiment correspondence for such a demanding system. Results are presented in the context of an importance of the group 2 and group 12 metal dimer interatomic potentials especially, in ultra-cold physics and chemistry, and in fundamental tests of quantum mechanics.

中文翻译:

金属二聚体的原子间电位:范德华二聚体 Cd2 的实验和高级从头计算之间的探测一致性

摘要 对 Cd2 范德华二聚体的低位 ungerade 激发和基态原子间电位的实验研究和从头计算进行了批判性回顾。探讨了实验结果和从头计算之间的一致性和差异。为了与现有实验数据更好地吻合,填补当前知识的空白并提供统一的框架,我们进行了先进的全电子从头算计算,并对报告的光谱进行了模拟。根据激光诱导荧光激发和分散发射光谱的模拟,(51P1)、B11u(51P1)、a31u(53P1)、(53P1) 和 c31u(53P2) 的分析和/或逐点表示,以及获得了 (51S0) 基态 Cd2 原子间电位。将从头计算的电位与分析结果进行比较,可以说明对于这种要求苛刻的系统,当前最先进的理论与实验对应关系。结果在第 2 族和第 12 族金属二聚体原子间势的重要性的背景下呈现,尤其是在超冷物理和化学以及量子力学的基本测试中。
更新日期:2017-07-10
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