Ab Initio Study on The Influence of Spin State upon Bonding, Interaction in Fe—CO

Chemical Research in Chinese Universities ›› 1999, Vol. 15 ›› Issue (2): 163-168.

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Ab Initio Study on The Influence of Spin State upon Bonding, Interaction in Fe—CO

XU Xin, LÜ Xin, XIAN Hui, CAI Yu, WANG Nan-qin, ZHANG Qian-er

State Key Laboratory for Physical Chemistry of Solid Surface, Institute of Physical Chemistry, Department of Chemistry, Xiamen University, Xiamen, 361005

Received:1998-05-14 Online:1999-04-24 Published:2011-08-17
Supported by:
Supported by the National Natural Science Foundation of China and Fok Ying Dung Education Foundation.

Abstract

Abstract: Four Fe—CO states with 3d_σ-4s, 3d_δ-3d_δ electrons spin-paired or spinunpaired were examined to investigate the influences of pairing versus unpairing mechanisms upon the bonding, interaction in Fe—CO. The calculation results show that the Fe—CO bonding, interaction are determined by a balance between the bonding stabilization, the exchange stabilization with 3d_σ-4s electron spinpairing or without it. The 3d_δ-3d_δ electron spinpairing versus unpairing has a surprised effect on the Fe—CO bonding properties even though the 3d_δ orbitals are usually considered as non bonding ones.

Key words: Ab initio, Carbon monoxide, Iron, Transitionmetal carbonyl, Bonding mechanism

XU Xin, LÜ Xin, XIAN Hui, CAI Yu, WANG Nan-qin, ZHANG Qian-er. Ab Initio Study on The Influence of Spin State upon Bonding, Interaction in Fe—CO[J]. Chemical Research in Chinese Universities, 1999, 15(2): 163-168.

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Ab Initio Study on The Influence of Spin State upon Bonding, Interaction in Fe—CO

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