The search for a potentially new molecular species, SiAs: A theoretical contribution

Abstract

Electronic states of a new molecular species, SiAs, correlating with the three lowest dissociation channels are characterized at a high-level of theory using the CASSCF/MRCI approach along with quintuple-ξ quality basis sets. This characterization includes potential energy curves, vibrational energy levels, spectroscopic parameters, dipole and transition dipole moment functions, transition probabilities, and radiative lifetimes. For the ground state (X2Π), an assessment of spin–orbit effects and the interaction with the close-lying A2Σ+ state is also reported. Similarities and differences with other isovalent species such as SiP and CAs are also discussed.