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The potential energy curves of 23 states of AlN radical are calculated to accurately determine the first several lowest-lying singlet and triplet states. The calculations are done using the CASSCF method, which is followed by the valence internally contracted MRCI approach. The rotationless radiative lifetimes of the vibrational levels are approximately 10-10 s for the CΠ, DΠ, and EΔ states, 10-10 s for the AΣ state, and 10-10 s for the BΣ state. The origins of the vibronic bands and the radiative lifetimes agree well with the available experimental and other theoretical results. The Einstein coefficients of many vibronic emissions are large for the CΠ-XΠ, CΠ-AΣ, DΠ-XΠ, DΠ-AΣ, and EΔ-XΠ transitions and therefore, these transitions are strong. The emissions of the EΔ-DΠ system are so weak that it is difficult to measure them through spectroscopy. The spectral distribution of the vibronic emissions is evaluated for the transitions of 12 pairs of states. In terms of the radiative lifetimes and transition probabilities obtained here, several spectroscopic routines for observing these states via spectroscopy are proposed.
This article was published in the following journal.
Name: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
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