Theoretical study of AlC3

A theoretical study of the AlC3+ species has been carried out. Predictions have been made for some of the molecular properties (geometries, dipole moments, and harmonic vibrational frequencies) which could help in their possible experimental detection. In addition, a topological analysis of the electron density and its associated Laplacian has also been carried out. The global ground state is predicted to be a linear species with 1Σ electronic state, but a rhombic four‐membered ring (1A1) lies close in energy. It seems that both isomers could be accessible to experimental detection. © 2001 John Wiley & Sons, Inc. Int J Quantum Chem, 2001