Search

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 10−7–10−8 s for the C3Π, D3Π, and E3Δ states, 101–10−4 s for the A3Σ− state, and 10−4–10−5 s for the B3Σ+ 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 C3Π–X3Π, C3Π–A3Σ−, D3Π–X3Π, D3Π–A3Σ−, and E3Δ–X3Π transitions and therefore, these transitions are strong. The emissions of the E3Δ–D3Π 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 paper calculates the potential energy curves, spectroscopic parameters, transition dipole moments, and transition probabilities of the AlN radical. The rotationless radiative lifetimes of the vibrational levels are of the order of 10−7 to 10−8 s for the C3Π, D3Π, and E3Δ states, 10−4 to 10−5 s for the B3Σ+ state, and 101 to 10−4 s for the A3Σ− state. The lifetimes of the C3Π, D3Π, and E3Δ states are almost determined by the C3Π–X3Π, D3Π–X3Π, D3Π–A3Σ, and E3Δ–X3Π systems, respectively. Overall, the C3Π–X3Π, C3Π–A3Σ−, D3Π–X3Π, and E3Δ–X3Π transitions, followed by the D3Π–A3Σ− and D3Π–C3Π transitions; the emissions are weak for the A3Σ−–X3Π, D3Π–B3Σ+, and E3Δ–D3Π systems. Curves of the TDM versus internuclear separation of 5pairs of states of the AlN. Unlabelled Image • Lifetimes are of the order of 10−7–10−8 s for the C3Π, D3Π, and E3Δ states. • C3Π–X3Π, C3Π–A3Σ−, D3Π–X3Π, D3Π–A3Σ−, and E3Δ–X3Π transitions are strong. • Lifetimes are 101–10−4 s for the A3Σ− state and 10−4–10−5 s for the B3Σ+ state. • Vibronic emissions of the E3Δ–D3Π system are weak. [ABSTRACT FROM AUTHOR]