Abstract
Spin-forbidden transitions have demonstrated to be of great importance in the spectroscopic studies. This work presents a new look at the spin-forbidden a4Σu+→X2Σg+ transitions in the N2+ molecular ion. Theoretical calculations have been carried out on the basis of multireference configuration interaction (MRCI) calculations in combination with the AV6Z basis set. As results, we calculate Einstein A coefficients of the order of 104–105 s−1 and radiative lifetimes of μs for the a4Σu+ state. This study reveals that such transitions, initially forbidden, have a high probability of occurrence and therefore show evidence of being measurable through optical spectroscopy experiments. For the first time, the theoretical spectra of the a4Σu+→X2Σg+ emissions were simulated with aid of PGOPHER software. The present results are promising and could be used as a benchmark to other isoelectronic species.
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