Table 1.

Important bond lengths and angles at the equilibrium geometries of the electronic states involved in pump–probe signal pathways

Geometric featureS0S8D0 (π1)D1 (σ1)
r(C—N1)/Å1.4841.4991.4771.483
r(N1—N2)/Å1.2501.2561.3271.207
r(N2—N3)/Å1.1451.1391.1261.157
CNN/˚113127113151
NNN/˚174178169174
  • S0 was calculated at the CCSD(T)/aug-cc-pVTZ level; S8 was EOM-CCSD/d-aug-cc-pVDZ level; and the radical cations were computed with CCSD/d-aug-cc-pVDZ. For the cation states, the orbital ionization occurred from is indicated in parentheses, with a −1 exponent to indicate an electron has been removed.