Knowledge Bank

The Semirigid Bender (SRB) model has been used to study the complete internal rotation of HCN into CNH for both the ground and first excited electronic states. The bending potential functions of these two states were obtained by fitting the SRB model to experimentally observed vibrationa1 energies and by incorporating various ab initio results where experimental data was lacking. The SRB wavefunctions obtained from these potential functions, combined with wave functions for the stretching vibrations, were then used to simulate the electronic spectra for both HCN and CNH.