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

Qi-Mu Surong; Yongfang Zhao; Xiaogong Jing; Fengli Liu; Xinying Li; Wenhui Su

doi:10.1071/CH05133

RESEARCH ARTICLE

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

Qi-Mu Surong ^A ^B , Yongfang Zhao ^A ^C , Xiaogong Jing ^A , Fengli Liu ^A , Xinying Li ^A and Wenhui Su ^A

+ Author Affiliations

- Author Affiliations

^A Center for Condensed Matter Science and Technology, Harbin Institute of Technology, Harbin, 150001, China.

^B School of Basic Courses, Beijing Information Science and Technology University, Beijing, 100085, China.

^C Corresponding author. Email: nmtlqmd@sina.com

Australian Journal of Chemistry 58(11) 792-798 https://doi.org/10.1071/CH05133
Submitted: 1 June 2005 Accepted: 15 September 2005 Published: 9 December 2005

Abstract

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.

Acknowledgements

The calculations with the Gaussian 98 program were performed on computers of the National Laboratory of Theoretical and Computational Chemistry, Jilin University, China. The project was supported by the National Natural Science Foundation of China (Grant no. 210274015) and the Science Foundation of Harbin Institute of Technology, China.

References

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

Abstract

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