Ab Initio Calculations of 3Δ, 3Π, 3Σ+Ni-CO Molecular Clusters

Chem. J. Chinese Universities ›› 1994, Vol. 15 ›› Issue (12): 1821.

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Ab Initio Calculations of ³Δ, ³Π, ³Σ⁺Ni-CO Molecular Clusters

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

State Key Lab. of Phys. Chem. on Solid Surfaces, Dept. of Chem., Xiamen Univ., Xiamen, 361005

Received:1993-12-14 Revised:1994-06-22 Online:1994-12-24 Published:1994-12-24

Abstract

Abstract: Ab initio methods are employed to study the influence of the d-hole position upon the Ni-CObonding 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-COis closely related to the electronic repulsion in σ subspace. With the increase of the Ni 4p_σ occupation, the stability of Ni-COdecreases. Combinebd with the previous results, a comparison between Ni-COmolecular cluster and NiCO molecule, as well as CO/Ni chemisorption system, is given.

Key words: Ni-CO molecular cluster, Ab initio, d-Hole position, Chemisorption

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XU Xin, WANG Nan-Qin, LU Xin, ZHANG Qian-Er. Ab Initio Calculations of ³Δ, ³Π, ³Σ⁺Ni-CO Molecular Clusters[J]. Chem. J. Chinese Universities, 1994, 15(12): 1821.

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Ab Initio Calculations of ³Δ, ³Π, ³Σ⁺Ni-CO Molecular Clusters

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