Structural and electronical characteristics of pyrimidine dimers

Total Energies (in au) and bond lengths (in A) around the four-member ring of thymine dimer and its radical cation (B3LYP/6-31G ) [Pg.231]

Selected torsional angles of thymine dimer and thymine dimer radical cation [Pg.233]

The total energies of the mixed pyrimidine dimers and their radical cations are listed in Table 15. Each of the adiabatic ionization potential, which is the difference between the total energies of the optimized pyrimidine dimer and its radical cation, is 8.25, 7.64, 7.93 and 7.90 eV, for T T, CoC, T C and Cot, respectively. It is predicted that the adiabatic ionization potential is largest in ToT, and smallest in CoC, and those of the mixed pyrimidine dimers are in-between. No experimental data are available for the ionization potentials of the pyrimidine dimers. [Pg.234]