H2NSi radical: structures, isomerisation pathways and electronic states characterization

International audienceUsing state-of-the-art theoretical methods, we investigate the stable isomers of H2NSi which are relevant for astrophysics, astrochemistry and ammonia silicon surface chemistry. These computations are performed using configuration interaction ab initio methods and the aug-cc-pVQZ and cc-pVQZ basis sets. Our calculations confirm the existence of three stable isomers: H2NSi, trans-HSiNH and H2SiN. We give the intramolecular isomerisation and the H-abstraction reaction pathways on the lowest doublet potential energy surfaces. Insight into the pattern of the lowest doublet and quartet electronic states of these molecular species are also presented