Ab initio study of the bonding in diatomic nickel

Journal Article · Mon Sep 01 04:00:00 EDT 1980 · J. Chem. Phys.; (United States)

DOI:https://doi.org/10.1063/1.440386· OSTI ID:5057151

Noell, J O; Newton, M D; Hay, P J; Martin, R L; Bobrowicz, F W

Hartree--Fock, GVB, and configuration interaction calculations were performed for diatomic nickel using an ab initio effective core potential. A basis set specifically optimized for the /sup 3/D state of atomic nickel is found to be far superior to the more common basis obtained from the /sup 3/F atomic state. Correlation effects are found to be significant in determining the bond energy. In particular, the two electrons of the s--s bond must be appropriately correlated. In addition, correlation effects which one would interpret as being principally intra-atomic in character are found to have a marked effect on the molecular properties. The theoretically predicted bond dissociation energy (D/sub e/) of 43.4 kcal/mol is significantly lower than the experimental estimate of 55 +- 5 kcal/mol. However, molecular partition functions calculated using the present results indicate that the experimental value should be revised downward to a value of approx.46 +- 5 kcal/mol, in good agreement with our calculations. An interatomic distance of 4.27 bohr is computed and compared with experimental estimates. Spectroscopic parameters for dipole-allowed transitions from the ground state were determined from SCF and GVB calculations and discussed in relation to the experimentally observed visible and ultraviolet spectra attributed to Ni/sub 2/.

• Research Organization: Theoretical Division, Los Alamos Scientific Laboratory, Los Alamos, New Mexico 87545
• OSTI ID: 5057151
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 73:5; ISSN JCPSA
• Country of Publication: United States
• Language: English

Related Subjects

640302* -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
BINDING ENERGY
CHEMICAL BONDS
CONFIGURATION INTERACTION
CORRELATIONS
DIMERS
ELECTRON CORRELATION
ELEMENTS
ENERGY
HARTREE-FOCK METHOD
MATHEMATICAL MODELS
METALS
MOLECULAR MODELS
MOLECULES
NICKEL
TRANSITION ELEMENTS