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Updated: May 21, 2026

Thermochemical Studies of Ni(II) and Zn(II) Ternary Complexes Using Ion Mobility-Mass Spectrometry
Published on: June 8, 2022
Ab initio spin-orbit calculations on the lowest states of the nickel dimer
Alexander V Cheskidov1, Alexei A Buchachenko, Dmitry S Bezrukov
1Department of Chemistry, M. V. Lomonosov Moscow State University, Moscow 119991, Russia. cheskidov@phys016-5.chem.msu.ru
Abstract:
Potential energy curves of the lowest electronic states of the Ni(2) dimer are calculated near the equilibrium using the multireference ab initio methods including the spin-orbit interaction. Scalar-relativistic results fully confirm previous qualitative interpretations based on the correlation with atomic limits and the symmetry of vacancies in the atomic 3d(9) shells. Spin-orbit calculations firmly establish the symmetry of the ground state as 0(+)(g) and give the excitation energies 70 ± 30 cm(-1) and 200 ± 80 cm(-1) for the lowest 0(-)(u) and 5(u) states, respectively. The model electronic spectrum of the Ni(2) shows some trends that might be observed in matrix isolation far-infrared and electron spin resonance spectra.
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