高等学校化学学报

高等学校化学学报 ›› 1995, Vol. 16 ›› Issue (11): 1775.

• 论文 • 上一篇    下一篇

Pd2-CO簇的从头算研究

徐昕, 王南钦, 吕鑫, 张乾二   

  1. 厦门大学化学系, 固体表面物理化学国家重点实验室, 厦门, 361005
  • 收稿日期:1994-11-15 修回日期:1995-05-15 出版日期:1995-11-24 发布日期:1995-11-24
  • 通讯作者: 徐昕,男,30岁,副教授.
  • 作者简介:徐昕,男,30岁,副教授.
  • 基金资助:

    国家自然科学基金;国家教委博士点基金

Ab Initio Calculations on Pd2-CO Cluster Model

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

  1. 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

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摘要： 采用带相对论赝势的金属态原子基组,对Pd2-CO簇进行了从头算研究。按金属态原则和键准备态原则,计算CO在金属把表面桥位吸附模型,并讨论吸附作用的化学键本质。认为将Pd2的前线轨道中占据的(5s+5s)轨道的电子激发到空的(5s一5s)轨道,是其吸附作用的键准备态,此态既减少了Pd2(5s+5s)轨道与CO的5σ之间的排斥,又有利于Pd2(5s一5s)轨道与CO的2π*的π反馈。

关键词: 键准备态原则, 金属态原则, 从头算, Pd2-CO簇, 簇-表面类比法

Abstract: Pd2-CO cluster model has been investigated by means of ab initio calculations with metallic basis set of Pd atom ζ mECP , 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

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