Ab Initio Calculations of 1Σ+ Ni─CO Molecular Cluster

Chem. J. Chinese Universities ›› 1994, Vol. 15 ›› Issue (10): 1534.

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Ab Initio Calculations of ¹Σ⁺ Ni─CO Molecular Cluster

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:1994-06-28 Online:1994-10-24 Published:1994-10-24

Abstract

Abstract: UHFand UMP₂ are employed to investigate the bonding mechanism of ¹Σ⁺Ni-COmolecular cluster.The calculation results show that, in ¹Σ⁺Ni─CO σ subspace, CO₅σ→Ni4sσ donation dominates in Ni¹ S(d¹⁰ )derived state, while 4sp_σpolarization dominates in Ni¹D(d⁹s¹)derived state.The π backdonation is greater than σ donation in d¹⁰ derived state, while σ donation is more important than π backdonation in d⁹s¹ derived state, The calculation results demonstrate that it is important to perform a counterpoise calculation because there must exist an orbital overlapping in a donor-acceptor bonding mechanism.

Key words: ¹Σ⁺Ni─CO molecular cluster, Ab initio, Counterpoise calculation

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XU Xin, WANG Nan-Qin, LU Xin, ZHANG Qian-Er. Ab Initio Calculations of ¹Σ⁺ Ni─CO Molecular Cluster[J]. Chem. J. Chinese Universities, 1994, 15(10): 1534.

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Ab Initio Calculations of ¹Σ⁺ Ni─CO Molecular Cluster

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