Table 1 VEEs of the pyrrole dimer.

From: Identification of a new electron-transfer relaxation pathway in photoexcited pyrrole dimers

State

Configuration

Δ E (CASSCF)

Δ E (CASPT2)

Δ E (EOM-CCSD)

Δ E (DFT/MRCI)

S1, 1A′′

πB→3sA

4.84

4.80

5.19

4.79

S2, 2A′′

πA→3sA

5.18

5.03

5.56

5.24

  1. DFT, density functional theory; MRCI, multi-reference configuration interaction; VEE, vertical excitation energy.
  2. VEEs and dominant configurations of the first two excited states of the pyrrole dimer calculated at the CASSCF(8,8), CASPT2(8,8), EOM-CCSD and DFT/MRCI levels using the aug-cc-pVDZ basis. VEEs are given in units of eV.
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