Electron correlation and relativistic effects in the coinage metal compounds. II. Heteronuclear dimers: CuAg, CuAu, and AgAu

1995 ◽  
Vol 103 (8) ◽  
pp. 2991-2999 ◽  
Author(s):  
Vladimir Kellö ◽  
Andrzej J. Sadlej
Keyword(s):  
Electron Correlation ◽  
Relativistic Effects ◽  
Metal Compounds ◽  
Coinage Metal

An Ab Initio Pseudopotential Study of MnPo (M = Cu, Ag, Au; n = 1, 2) Systems

2005 ◽  
Vol 58 (11) ◽  
pp. 792 ◽  
Author(s):  
Qi-Mu Surong ◽  
Yongfang Zhao ◽  
Xiaogong Jing ◽  
Fengli Liu ◽  
Xinying Li ◽  
...  
Keyword(s):  
Bond Length ◽  
Electron Correlation ◽  
Bond Angle ◽  
Relativistic Effects ◽  
Cluster Method ◽  
Coinage Metal ◽  
Hartree Fock ◽  
Electron Correlation Effects ◽  
Moller Plesset ◽  
Correlation Corrections

The small coinage-metal polonium compounds MPo and M2Po, (M = Cu, Ag, Au) are studied at Hartree–Fock (HF), second-order Møller–Plesset perturbation theory (MP2), and coupled cluster method CCSD(T) levels using relativistic and non-relativistic pseudopotentials. The calculated geometries indicate that the M2Po (M = Cu, Ag, Au) systems have bent structures of ~64° angles. Electron correlation corrections to the bond length M–Po are extremely small, but to the bond angle M–Po–M are significant; in general, it was reduced from 86° to 64°. Relativistic effects on bond angle are small, but on bond length are distinct. Both electron correlation effects and relativistic effects are essential to determine the geometry and relative stability of the systems. It can be predicted that Au2Po is relatively stable compared with Ag2Po.

Ab initio study of small coinage metal telluride clusters AunTem (n, m = 1, 2)

2007 ◽  
Vol 61 (4) ◽  
Author(s):  
Q. Rong ◽  
F. Liu ◽  
X. Li ◽  
Y. Zhao ◽  
X. Jing
Keyword(s):  
Ab Initio ◽  
Electron Correlation ◽  
Relative Stability ◽  
Relativistic Effects ◽  
Gold Clusters ◽  
Ab Initio Study ◽  
Coinage Metal ◽  
Gold Telluride ◽  
Mp2 Method ◽  
Bare Gold

AbstractThe geometries of the most stable isomers of gold telluride systems AuTe, Au2Te, and AuTe2 are determined using the MP2 method. The aspect of gold—telluride interaction, the electron correlation, and relativistic effects on geometry and stability are investigated at the MP2 and CCSD(T) theoretical levels. The results show that the electron correlation and relativistic effects are responsible not only for gold—gold attraction but also for additional gold—telluride interaction. The gold—telluride interaction is strong enough to modify the known pattern of bare gold clusters. Both effects are essential for determining the geometry and relative stability of this type of systems.

scholarly journals Heterobimetallic lanthanide‐coinage metal compounds featuring possible metal‐metal interactions in the exited state

2021 ◽  
Author(s):  
Peter Werner Roesky ◽  
Milena Dahlen ◽  
Niklas Reinfandt ◽  
Chengyu Jin ◽  
Michael T. Gamer ◽  
...  
Keyword(s):  
Metal Compounds ◽  
Coinage Metal ◽  
Metal Interactions ◽  
Metal Metal

Quantifying electron-correlation effects in small coinage-metal clusters by ab initio calculations

2021 ◽  
Author(s):  
Victor Giovanni de Pina ◽  
Bráulio Gabriel Alencar Brito ◽  
Guo -Q Hai ◽  
Ladir Cândido
Keyword(s):  
Monte Carlo ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electron Correlation ◽  
Metal Clusters ◽  
Correlation Effects ◽  
Diffusion Monte Carlo ◽  
Coinage Metal ◽  
Electron Correlation Effects ◽  
Fixed Node

We investigate many-electron correlation effects in neutral and charged coinage-metal clusters Cun, Agn, and Aun (n = 1 − 4) by ab initio calculations using fixed-node diffusion Monte Carlo (FN-DMC)...

Homoleptic Coinage Metal Compounds of Group(IV)heteroborates

2011 ◽  
Vol 50 (2) ◽  
pp. 664-670 ◽  
Author(s):  
Hartmut Schubert ◽  
Jörg-Alexander Dimmer ◽  
Fritz-Robert Küchle ◽  
Klaus Eichele ◽  
Lars Wesemann
Keyword(s):  
Group Iv ◽  
Metal Compounds ◽  
Coinage Metal
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