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Ab initio Hartree–Fock and configuration‐interaction treatment of the interaction between two nickel atoms
Author(s) -
Shim Irene,
Dahl Jens Peder,
Johansen Helge
Publication year - 1979
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560150306
Subject(s) - configuration interaction , hartree–fock method , ab initio , chemistry , dissociation (chemistry) , atomic orbital , bond dissociation energy , nickel , atomic physics , molecular orbital , binding energy , interaction energy , ab initio quantum chemistry methods , interaction model , molecular physics , computational chemistry , physics , molecule , quantum mechanics , electron , excited state , psychology , pedagogy , organic chemistry
The interaction between two nickel atoms in the configurations (3 d ) 8 (4 s ) 2 and (3 d ) 9 (4 s ) 1 has been calculated using ab initio methods (Hartree–Fock and configuration interaction). The results of the calculations compare favorably with the optical spectrum. The discrepancy between the calculated and the experimental dissociation energy is discussed, and a new estimate of the dissociation energy is given. The configuration‐interaction calculations show that the interaction between the two nickel atoms is of a very complex nature. In spite of this the binding can be interpreted in a simple way. The bond is minly due to the 4 s σ g molecular orbital while the 3 d orbitals of the two nuclei are exchange coupled.