Ab initio spin-orbit calculations on the lowest states of the nickel dimer

Alexander V. Cheskidov, Alexei A. Buchachenko, Dmitry S. Bezrukov

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6 Citations (Scopus)

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.

Original languageEnglish
Article number214304
JournalJournal of Chemical Physics
Volume136
Issue number21
DOIs
Publication statusPublished - 7 Jun 2012
Externally publishedYes

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