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- W2031193942 abstract "The low-lying electronic states of the nickel monohalides, i.e., NiF, NiCl, NiBr, and NiI, are investigated by using multireference second-order perturbation theory with relativistic effects taken into account. For the energetically lowest 11 Λ-S states and 26 Ω states thereinto, the potential energy curves and corresponding spectroscopic constants (vertical and adiabatic excitation energies, equilibrium bond lengths, vibrational frequencies, and rotational constants) are reported. The calculated results are grossly in very good agreement with those solid experimental data. In particular, the ground state of NiI is shown to be different from those of NiF, NiCl, and NiBr, being in line with the recent experimental observation. Detailed analyses are provided on those states that either have not been assigned or have been incorrectly assigned by previous experiments." @default.
- W2031193942 created "2016-06-24" @default.
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- W2031193942 date "2006-04-20" @default.
- W2031193942 modified "2023-09-27" @default.
- W2031193942 title "Comprehensive theoretical studies on the low-lying electronic states of NiF, NiCl, NiBr, and NiI" @default.
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- W2031193942 doi "https://doi.org/10.1063/1.2187000" @default.
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