Regular Article – Molecular Physics and Chemical Physics
Spectral and dissociation characteristics of aluminum chloride in external electric field
Xinjiang Key Laboratory for Luminescence Minerals and Optical Functional Materials, School of Physics and Electronic Engineering, Xinjiang Normal University, 830054, Xinjiang, China
Accepted: 30 April 2022
Published online: 17 May 2022
Aluminum chloride has great toxicity and threatens the ozone layer. The ground-state geometric structure and spectral characteristics are calculated for various external electric fields via DFT at the B3LYP/6–31 + G(d) basis set level. Aluminum chloride dissociation is directly given by calculating the molecular potential energy curve and potential energy surface. With the external electric field, the structure of aluminum chloride changes significantly. With increase in electric fields, the 1Al-3Cl and 1Al-4Cl bond lengths increase, and the total energy and energy gap initially increase and then decrease, whereas the dipole moment first decreases and then increases. Most vibrational frequencies of infrared and Raman spectra are redshifted. When the electric fields intensity is 0.040 a.u., the 1Al-4Cl bond fracture, which means a dissociation of the molecule. When the electric field intensity is 0.045 a.u., the aluminum chloride appeared on another dissociation pathway, which may be concerted. These results are of great significance concerning the dissociation mechanism of aluminum chloride in external electric field.
© The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2022