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

• Autorzy: Surong Q. -M. , Liu F. -M. , Zhao Y. -F. , Jing X. -G.
• Języki publikacji: EN

Abstrakty

EN

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.

Słowa kluczowe

EN

clusters M2Po (M = Cu, Ag, Au),; electron correlation effect; relativistic effect

• Wydawca: Polskie Towarzystwo Chemiczne
• Czasopismo: Polish Journal of Chemistry
• Rocznik: 2009
• Tom: Vol. 83, nr 6
• Strony: 1153--1162
• Opis fizyczny: Bibliogr. 22 poz., rys.

Twórcy

autor

Surong Q. -M.

autor

Liu F. -M.

autor

Zhao Y. -F.

autor

Jing X. -G.

• School of Science, Beijing Information Science and Technology University, Beijing 100192, China,

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