Some stationary points on the potential energy surface of [Si, N, N, P] system were located at the B3LYP/6-311G(d) and QCISD(t)/6-311+G(2df)(single-point) levels of theory, while the isomerization, structures, and stability of these obtained isomers were suggested. The computed results indicate that only four-membered ring isomer SiNPN(E1, 2A″ ), which pos-sesses butterfly-like structure and Si-P cross bonding, is kinetically stable in all optimized iso-mers. Other isomers may be considered as kinetically unstable towards isomerization or disso-ciation because of the corresponding smaller reaction barriers. Furthermore, the present paper also proposes electronic and geometric structures, vibrational frequencies and the corresponding vibrational modes, dipole moments, and rotational constants of isomer E1. To make use of the computed results, we can clearly know that the reaction pathway via an intermediate E3 (SiNPN) is the most favorable channel producing isomer E1 from fragments SiN (2P) and PN (1S), which have been well characterized in space, and thus, isomer E1 can be considered as a candidate for interstellar observation. The reaction enthalpy of SiN (2P) + PN(1S)→E1 and the standard en-thalpy of formation of isomer E1 are 215.25 and 457.99 kJ/mol, respectively, at 298.15 K.
KAN Wei1, YU Haitao1, LI Mingxia1, FU Honggang1,2 & SUN Jiazhong1,2 1. College of Chemistry and Chemical Engineering, Heilongjiang University, Harbin 150080, China
