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Quantitative Analysis of Electron Correlation in M2Po (M = Cu, Ag, Au) Systems

Surong Q. -M., Liu F. -M., Zhao Y. -F., Jing X. -G.

Polish Journal of Chemistry

2009

Vol. 83, nr 6

1153-1162

The electron correlation and the relativistic effects in M2Po (M = Cu, Ag, Au) systems are studied at the HF, MP2 and CCSD theoretical levels with pseudopotential. The investigation reveals that the M2Po (M = Cu, Ag, Au) systems have a bent structure of C2v symmetry, and the weak attraction between heavy metal atoms is caused by electron correlation effects and strengthened by relativistic effects. Nearby the equilibrium point, the attraction is expressed as an angular force and estimated quantitatively by introducing a kind of simple classical model.