• 中文
    • English
  • English 
    • 中文
    • English
  • Login
View Item 
  •   DSpace Home
  • 化学化工学院
  • 化学化工-已发表论文
  • View Item
  •   DSpace Home
  • 化学化工学院
  • 化学化工-已发表论文
  • View Item
JavaScript is disabled for your browser. Some features of this site may not work without it.

-3Δ、-3Π、-3Σ-+Ni—CO分子簇的从头算研究
Ab Initio Calculations of  ̄3Δ,  ̄3Π,  ̄3Σ ̄+Ni-CO Molecular Clusters

Thumbnail
Full Text
-3Δ、-3Π、-3Σ-+Ni—CO分子簇的从头算研....pdf (251.3Kb)
Date
1994
Author
徐昕
王南钦
吕鑫
张乾二
Collections
  • 化学化工-已发表论文 [14237]
Show full item record
Abstract
用从头算研究了d空穴位置不同对nI—CO成键机制的影响。结果表明,nI—CO键中σ/π接受作用的相对强弱,取决于nI—CO簇所处的能态。σ空间电子云较π空间电子云弥散,因而nI—CO簇的稳定性与σ空间电子云的排斥密切相关。随着nI4Pσ轨道上电子占据数的增加,nI—CO稳定性减弱。比较了分子簇nI—CO与nICO分子及CO/nI化学吸附体系之间的性质。
 
Ab initio methods are employed to study the inFluence of the d-hole position upon the Ni-CO bonding mechanism.The calculation results demonstrate that the relative importance of σ-donation and π-backdonation varies with the electronic states of Ni-CO.The electron cloud in σ subspace is more diFFuse than that in π subspace,thus the stability of Ni-CO is closely related to the electronic repulsion in σ subspace.With the increase of the Ni 4pσ occupation, the stability of Ni-CO decreases.Combinebd with the previous results,a comparison between Ni-CO molecular cluster and NiCO molecule, as well as CO/Ni chemisorption system, is given.
 
Citation
高等学校化学学报,1994,(12):1821-1824
URI
https://dspace.xmu.edu.cn/handle/2288/106706

copyright © 2002-2016  Duraspace  Theme by @mire  厦门大学图书馆  
About | Policies
 

 

Browse

All of DSpaceCommunities & CollectionsBy Issue DateAuthorsTitlesSubjectsThis CollectionBy Issue DateAuthorsTitlesSubjects

My Account

LoginRegister

copyright © 2002-2016  Duraspace  Theme by @mire  厦门大学图书馆  
About | Policies