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基于密度泛函理论方法研究氦滴中铬原子的溶剂化和谱线位移

Solvation and spectral line shifts of chromium atoms in helium droplets based on a density functional theory approach.

作者信息

Ratschek Martin, Pototschnig Johann V, Hauser Andreas W, Ernst Wolfgang E

机构信息

Institute of Experimental Physics, Graz University of Technology , Petersgasse 16, A-8010 Graz, Austria.

出版信息

J Phys Chem A. 2014 Aug 21;118(33):6622-31. doi: 10.1021/jp5034036. Epub 2014 Jun 24.

DOI:10.1021/jp5034036
PMID:24906160
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC4141898/
Abstract

The interaction of an electronically excited, single chromium (Cr) atom with superfluid helium nanodroplets of various size (10 to 2000 helium (He) atoms) is studied with helium density functional theory. Solvation energies and pseudo-diatomic potential energy surfaces are determined for Cr in its ground state as well as in the y(7)P, a(5)S, and y(5)P excited states. The necessary Cr-He pair potentials are calculated by standard methods of molecular orbital-based electronic structure theory. In its electronic ground state the Cr atom is found to be fully submerged in the droplet. A solvation shell structure is derived from fluctuations in the radial helium density. Electronic excitations of an embedded Cr atom are simulated by confronting the relaxed helium density (ρHe), obtained for Cr in the ground state, with interaction pair potentials of excited states. The resulting energy shifts for the transitions z(7)P ← a(7)S, y(7)P ← a(7)S, z(5)P ← a(5)S, and y(5)P ← a(5)S are compared to recent fluorescence and photoionization experiments.

摘要

利用氦密度泛函理论研究了一个电子激发的单铬（Cr）原子与各种尺寸（10至2000个氦（He）原子）的超流氦纳米液滴之间的相互作用。确定了处于基态以及y(7)P、a(5)S和y(5)P激发态的Cr的溶剂化能和准双原子势能面。必要的Cr-He对势通过基于分子轨道的电子结构理论的标准方法计算。发现Cr原子在其电子基态下完全浸没在液滴中。从径向氦密度的波动中导出了一个溶剂化壳层结构。通过将基态Cr获得的弛豫氦密度（ρHe）与激发态的相互作用对势进行对比，模拟了嵌入Cr原子的电子激发。将z(7)P←a(7)S、y(7)P←a(7)S、z(5)P←a(5)S和y(5)P←a(5)S跃迁产生的能量位移与最近的荧光和光电离实验进行了比较。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5fd3/4141898/b3a8662c8a2a/jp-2014-034036_0014.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5fd3/4141898/1b22d4b45590/jp-2014-034036_0005.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5fd3/4141898/38c5e58a3eaa/jp-2014-034036_0007.jpg
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