Ab initio calculations on Pd-2-CO cluster model
- 化学化工－已发表论文 
Pd-2-CO cluster model has been investigated by means of nb initio calculations with metallic basis set of Pd atom, zeta(m)(ECP). Based on the Metallic State Principle and Bond-Prepared State Principle, Pd-2-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 Pd-2(5s + 5s) orbital to the empty Pd-2(5s - 5s) orbital to be prepared for the bonding with CO. This excitation not only reduced the repulsion between Pd-2(5s + 5s) and CO 5 sigma,but also facilitated the interaction between Pd-2(5s-5s) and CO 2 pi*.