ABINITIO STUDY ON THE LOW-LYING TRIPLET-STATES OF PYRIDINE

Potential energy surfaces for low-lying triplet states of pyridine have been calculated with the ab initio configuration interaction method. The vertical transition energies from the geometry-optimized S0 state to the 3(n,π*) and 3(π,π*) states are close to each other. The stable molecular structure in the lowest excited triplet state is a boat form. Qualitative features of the calculated results are consistent with those suggested on the basis of experimental results of pyridine. © 1990 American Chemical Society.