☆ 4.7 Article

Interaction between coinage metal cations M(II) and Xe: CCSD(T) study of MXen2+(M = Cu, Ag, and Au, n=1-6)

JOURNAL OF CHEMICAL PHYSICS (2012)

Journal

JOURNAL OF CHEMICAL PHYSICS

Volume 137, Issue 12, Pages -

Publisher

AMER INST PHYSICS

DOI: 10.1063/1.4750475

Keywords

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Categories

Chemistry, Physical Physics, Atomic, Molecular & Chemical

Funding

Projects for Youth Key Teacher by Henan Province [2011GGJS-029]

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Abstract

Quantum chemical calculations of the structures, stabilities, and interactions of the title series at the coupled-cluster single double triple theoretical level are performed. The n = 2 systems are more stable than its neighbors. Topological analysis of the Laplacian, electron density deformation, electron localization function, bond critical point properties, and reduced density gradient analysis are performed to explore the nature of the interaction. The results show that a covalent contribution occurs in the Xe-M2+ intermediate interaction. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4750475]

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