Abstract
Structural and thermodynamic characteristics of the trans-SiH4·2NH3 adduct were obtained by ab initio and DFT (RHF and B3LYP) calculations. Scanning the potential energy surface (PES) of the com plex showed that its structure corresponds to a local minimum, whereas the global minimum corresponds to the free fragments. The energy of the silicon-nitrogen chemical bond was calculated with inclusion of fragment rearrangement energies and basis set superposition error. The procedure offered for calculating the Si-N bond energy was extended to adducts of silicon halides with ammonia. It was found that the energy of SiX4 rearrangement contributes most to the energies of donor-acceptor bonds in mono- and diammoniates of silicon tetrahalides.
Sign-in/Register to access full text options 
Free) 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
