[of Si, N, N, P], [c, N, N, P] Isomers Structure And Stability Of Theoretical Research

In this thesis, we investigate the structures and relative energies of [Si,N,N,P] and [C,N,N,P] systems at the B3LYP/6-311G(d) and QCISD(t)/6-311+G(2df) (single-point) levels of theory. The potential energy surfaces of the two systems are plotted, while the isomerization processes of these obtained isomers are suggested. And also, the thermodynamical and kinetic stabilityes of these localted minima are predicted. Furthermore, the comparisons are made on the bonding manners between the analogous of [C, N, N, P] and [Si, N, N, P], and the results suggest that the obvious discrepancies between the two systems are resulted from the differences of bonding property of carbon and silicon elements. Furthermore, the present work also study the thermodynamics information of these systems, and provide some theoretical knowledge for future possible interstellar and laboratory observation.