Excitation of HgI(B), CdI(B), ZnI(B), PbI(B), CdBr(B), and ZnBr(B) by excitation-transfer reactions of N2(A) with the dihalide compounds

Electronic structure with dipole moment calculation of the low-lying electronic states of the molecule ZnI

“…The difference between our calculated values of the equilibrium bond lengths of the two lowest 2 Σ þ states is ΔR e ¼0.843 Å which is in strong agreement with the corresponding value of 0.88(3) Å recorded by Lipson and Jordan [9]. Although Sadeghi et al [31] has reported that their approach to calculate R 0 e and R″ e for the B-X transition of ZnI had failed because of the selected Rittner and Morse potential. This potential has bad behavior and precision for the vibrational levels above v ¼10.…”

“…The different interactions between the states, that is well noticed in the PECs and in the crossing and avoided crossings positions in Table 1, verify that the treating the ZnI molecule by the multi-configurational method is a necessity for further theoretical studies of this molecule. The comparison of our results to the few data [9,10,12,30,31] available in the literature demonstrates a very good accuracy with some theoretical methods [10,12], some experimental techniques [9] and a deteriorated accuracy with other methods [12] (CISD method). The new 23 electronic states studied here for the first time may stimulate more investigation of experimental work on this molecule.…”

“…This results from the interaction with the lower 2 Σ þ states at the second dissociation asymptote. [31].…”

“…Lipson and his coworker [9] considered those values of Sadeghi et al [31] to recommend R e ¼ 2.52 Å for the B 2 Σ þ state. This bad choice of the potential [31] can explain the discrepancy between our calculated values and those of Sadeghi et al [31] and Lipson and Jordan [9] for the electronic states X 2 Σ þ , (2) 2 Σ þ , and (2) 2 Π. In literature, the transition energy T e with respect to the ground state is reported for very few excited electronic states.…”

Excitation spectra of jet-cooled zinc iodide (ZnI) radicals

“…First, understanding the dissociative excitation transfer reactions of the group IIB metal dihalide precursors with metastable N2 to form excited metal monohalide radicals in the B state has relied on the interpretation of the radical B -X transition as a diagnostic tool. 6 A paucity of precise B-and X-state constants, however, has meant that the analyses have depended instead on poor-quality model potential energy curves. Second, B -X spectra can establish whether or not a particular radical can be optically pumped directly with available light sources to produce a population inversion, as opposed to discharge or photolytic pumping of the metal dihalide precursors.…”