AsCl radical: The low-lying electronic states and the (1)3Π → X3Σ− electronic transition

Abstract

Accurate potential energy curves, dissociation energies, and molecular constants for several low-lying singlet and triplet electronic states of AsCl were investigated using the CASSCF/MRCI methodology, including the spin–orbit splitting with the aug-cc-pV5Z-DK basis set. Our results represent an improvement over previous the theoretical descriptions for the lowest lying states, as well as characterize another higher excited state not previously investigated. Transition probabilities and radiative lifetimes for the (1)3Π→X3Σ− band system were also predicted using Einstein spontaneous emission coefficients.