56
2 Actual Potentials of Theoretical Chemistry: What Can Be Obtained
Absorption
Vibrational relaxation
R(S 0 )
R(S 1 )
R
Actual Calculation
(Absorption)
E
S 1
S 0
Fig. 2.48 The emission in Fig. 2.47 obtained by calculation of the absorption from the ground state
with the structure R(S 1 )
Fig. 2.49 Calculated emission spectrum of (Z)-1,2-di(1-pyrenyl)disilene containing bulky Eind
(1,1,3,3,5,5,7,7-octaethyl-s-hydrindacen-4-yl) groups in vacuum (C 1 symmetry) comparable with
those in Fig. 2.44. The calculation was performed by TD-DFT/B3LYP/6-31G** Reprinted with
permission from Kobayashi et al. (2016). Copyright 2016 American Chemical Society
2 Actual Potentials of Theoretical Chemistry: What Can Be Obtained
Absorption
Vibrational relaxation
R(S 0 )
R(S 1 )
R
Actual Calculation
(Absorption)
E
S 1
S 0
Fig. 2.48 The emission in Fig. 2.47 obtained by calculation of the absorption from the ground state
with the structure R(S 1 )
Fig. 2.49 Calculated emission spectrum of (Z)-1,2-di(1-pyrenyl)disilene containing bulky Eind
(1,1,3,3,5,5,7,7-octaethyl-s-hydrindacen-4-yl) groups in vacuum (C 1 symmetry) comparable with
those in Fig. 2.44. The calculation was performed by TD-DFT/B3LYP/6-31G** Reprinted with
permission from Kobayashi et al. (2016). Copyright 2016 American Chemical Society