Bondings and interactions in Fe-CO: Pairing versus unpairing mechanism
- 化学化工－已发表论文 
Four micro states of Fe-CO with 3d(sigma)-4s and 3d(delta)-3d(delta) 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(sigma)-4s electron spin-pairing. The 3d(delta)-3d(delta) electron spin-pairing versus unpairing has a surprising large effect on the Fe-CO bonding properties, even though the 3d(delta) orbitals are usually considered as being nonbonding.