Anharmonic vibrational levels of the two cyclic isomers of SiC3

Abstract

Using coupled-cluster approach full six-dimensional analytic potential energy surfaces for two cyclic SiC(3) isomers [C-C transannular bond (I) and Si-C transannular bond (II)] have been generated and used to calculate anharmonic vibrational wave functions. Several strong low-lying anharmonic resonances have been found. In both isomers already some of the fundamental transitions cannot be described within the harmonic approximation. Adiabatic electron affinities and ionization energies have been calculated as well. The Franck-Condon factors for the photodetachment processes c-SiC(3) (-)(I)-->c-SiC(3)(I) and c-SiC(3) (-)(II)-->c-SiC(3)(II) are reported.