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金(6p)-氪络合物的电子光谱学。

Electronic spectroscopy of the Au(6p)-Kr complex.

作者信息

Plowright Richard J, Watkins Mark J, Gardner Adrian M, Wright Timothy G, Breckenridge W H, Wallimann Franz, Leutwyler Samuel

机构信息

School of Chemistry, University of Nottingham, University Park, Nottingham NG7 2RD, United Kingdom.

出版信息

J Chem Phys. 2008 Oct 21;129(15):154315. doi: 10.1063/1.2987713.

Abstract

We report electronic absorption spectra, recorded using one- and two-color resonance-enhanced multiphoton ionization spectroscopy, of the Au-Kr complex. The transition is localized on the gold atom, and corresponds to a 6p<--6s atomic excitation; we observe transitions to the D (2)Pi(1/2) and D (2)Pi(3/2) spin-orbit states. In addition, we report the results of ab initio calculations, which consider electronic states arising from the 6 (2)S, 5 (2)D, and 6 (2)P atomic energy levels of Au. Further, we also report an accurate value for the dissociation energy of the ground state of Au-Kr, based on basis set extrapolated RCCSD(T) calculations. The experimental results are discussed in the light of the theoretical ones.

摘要

我们报告了使用单双色共振增强多光子电离光谱记录的金-氪复合物的电子吸收光谱。该跃迁定域在金原子上,对应于6p←6s原子激发;我们观察到向D (2)Pi(1/2)和D (2)Pi(3/2)自旋轨道态的跃迁。此外,我们报告了从头算计算的结果,该计算考虑了源自金的6 (2)S、5 (2)D和6 (2)P原子能级的电子态。此外,基于基组外推的RCCSD(T)计算,我们还报告了金-氪基态解离能的精确值。根据理论结果对实验结果进行了讨论。

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