Theoretical study on the structures, isomerization and stability of SiC3H isomers

摘要

The calculations of the geometry optimizations, energies, dipole moments, vibrational spectra, rotational constants, and isomerization of doublet SiC3H species were performed using density functional theory and ab initio methods. Four types of isomers, a total of 18 minima, connected by 16 interconversion transition states, were located on the potential energy surface (PES) at the B3LYP/6-311G (d, p) level. More accurate energies were obtained at the CCSD(T)/6-311G(2df, 2p), and G3(MP2) levels. With the highest isomerization barrier, the lowest lying structure, linear A1 possesses the largest kinetic stability. Besides, the isomerization barriers of A2, A4, C2, F1, F4 and F5 are over 10 kcal/mol, and these isomers are also considered to be higher kinetically stable. Other isomers cannot be kinetically stabilized with considerably low isomerization barriers. Investigation on the bonding properties and the computations of vibrational spectra, dipole moments, and rotational constants for SiC3H isomers are helpful for understanding their structures and also valuable for their detections in the interstellar space and laboratory.