Ab initio spin-orbit calculations on the lowest states of the nickel dimer |
| |
Authors: | Cheskidov Alexander V Buchachenko Alexei A Bezrukov Dmitry S |
| |
Affiliation: | Department 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. |
| |
Keywords: | |
本文献已被 PubMed 等数据库收录! |
|