Theoretical study on structures and electronic spectra of linear chain cluster BC2nB (n=1 similar to 12)

Abstract

Using density functional theory, the geometries and the vibrational frequencies of linear chain BC2nB (n=1similar to12, D-infinityh) have been investigated at the B3LYP/6-31G(*) level. Time-dependent density functional theory (TD-DFT) has been used to calculate the vertical transition energies and oscillator strengths for X(1)Sigma(g)(+)-->1(1)Sigma(u)(+) transitions of BC2nB with the cc-pvTZ and cc-pvDZ basis sets. At the B3LYP/6-311+G(*) level, the single-point energies of the clusters have been calculated in order to determine the first ionization energies. On the basis of present calculations, the explicit expressions for the size dependence of the excitation energy, the first adiabatic ionization energies (AIE) and vertical ionization energies (VIE) in linear carbon chains were suggested.