Ab Initio Calculations on Pd2-CO Cluster Model

Chem. J. Chinese Universities ›› 1995, Vol. 16 ›› Issue (11): 1775.

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Ab Initio Calculations on Pd₂-CO Cluster Model

XU Xin, WANG Nan-Qin, LU Xin, ZHANG Qian-Er

State Key Laboratory Physitcal Chemistry of the Solid surfaces Department of Chemistry, Xiamen University, Xiamen, 361005

Received:1994-11-15 Revised:1995-05-15 Online:1995-11-24 Published:1995-11-24

Abstract

Abstract: Pd₂-CO cluster model has been investigated by means of ab initio calculations with metallic basis set of Pd atom ζ _m^ECP , Based on the Metallic State Principle and Bond-Prepared State Principle,Pd₂-CO cluster has been carefully studied in order to model the bridged CO on Pd surface. The calculation results showed that an electron should be excited from the occupied Pd₂(5s+5s)orbital to the empty Pd₂(5s一5s)orbital to be prepared for the bonding with CO. This excitation not only reduced the repulsion between Pd₂(5s+5s) and CO₅σ,but also facilitated the interaction between Pd₂(5s一5s)and CO₂π^*.

Key words: Bond-Prepared State Principle, Metallic State Principle, Ab initio, Pd₂-CO cluster, Cluster-surface analogy

TrendMD:

XU Xin, WANG Nan-Qin, LU Xin, ZHANG Qian-Er. Ab Initio Calculations on Pd₂-CO Cluster Model[J]. Chem. J. Chinese Universities, 1995, 16(11): 1775.

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Ab Initio Calculations on Pd₂-CO Cluster Model

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