H₂NSi radical: structures, isomerization pathways and electronic states characterization

Abstract

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

Keywords:

• ab initio calculations
• electronic states
• isomers
• spectroscopy
• silicon compounds

Acknowledgements

The authors thank the Ministerio de Ciencia e Innovación of SPAIN for the grants AYA2008-00446 and AYA2009-05801-E/AYA and to CESGA for computing facilities.

Notes

Note

1. This project was initiated by discussions with Pavel Rosmus during his last visit to CINECA (Bologna, Italy). We dedicate it to him.