Citation: Xin XU, Nan Qin WANG, Xin LÜ, Qian Er ZHANG. Bondings and Interactions in Fe-CO:Pairing versus Unpairing Mechanism[J]. Chinese Chemical Letters, ;1997, 8(5): 443-446. shu

Bondings and Interactions in Fe-CO:Pairing versus Unpairing Mechanism

State Key Laboratory of Physical Chemistry on Solid Surface, Institute of Physical Chethestry, Department of Chendstry, Xiamen 361005

Received Date: 12 September 1996

Fund Project: This work is supported by the National Natural Science Foundation of China.

Four micro states of Fe-CO with 3d_σ-4s and 3d_δ-3d_δ electrons spin-paired or unpaired are examined to investigate the influence of pairing versus unpairing mechanism upon the bondings and interactions in Fe-CO.The calculation results show that the Fe-CO bondings and interactions are determined by a balance between the bonding stabilization and the exchange stabilization with or without 3d_σ-4s electron spin-pairing.The 3d_δ-3d_δ electron spin-pairing versus unpairing has a surprising large effect on the Fe-CO bonding properties,even though the 3d_δ orbitals are usually considered as being nonbonding.
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