260
Index
D
Dark state, 103, 108, 110, 112, 118, 201
Delocalized excited states, 198
Dephasing, 126, 149
Derivative coupling, 143
Dexter mechanism, 194
DFT, 75, 76, 207, 208
Diabatic basis, crude, 144
Diabatic basis, strict, 144
Diabatic states, 144, 156, 160, 162, 169, 175,
184, 187, 189, 204, 207
Diabatic templates, 208
Diabatization, 147, 208
Diffusion, 181
Diffusion coefficient, Stokes–Einstein relationship, 182
Diphenylcyclobutene, 114
Dipole–dipole interaction, 195, 200, 210
Diradical structure, 62
Direct dissociation, 98
Disrotatory, 68
Douglas Kroll Hess, 47
Dynamical coupling, 38
Dynamical phase, 148
Dynamic couplings, 143
Dynamics versus kinetics, 14
E
Einstein coefficients, 91, 94, 199
Electrocyclic reactions, 68
Electronic predissociation, 104
Electronic spectrum, 95
Electronic wavefunction, 37
Electron transfer, 10, 202
El-Sayed rule, 48, 64
Emission spectrum, 95
Encounters, 181, 209
Energy-time uncertainty, 100
Energy transfer, 19, 114, 134, 184
Ethylene, 155
Exchange integral, 45, 191
Excitation rate, 15
Excitation transfer, 9, 184
Excited states, π → π ∗ , 62
Excited states, σ → σ ∗ , 58
Excited states, n → σ ∗ , 61
Excited states, n → π ∗ , 64
Excited states, Rydberg, 60
Exciton coupling, 198
Expectation value, 28
Extinction coefficient, 16
F
Fermi golden rule, 33, 104, 109, 112, 197
Fick law, 181
Fine structure constant, 47
FMS, 171
Förster mechanism, 194
Förster resonance energy transfer, 198
Fourier transform, 82, 88, 101
Franck–Condon excitation, 119, 129, 247
Franck–Condon principle, 8, 42
FRET, 198
G
Geometric phase, 156
Grotthuss and Draper law, 2
Group functions, 190
H
H 3 , 157
Hamiltonian, electronic, 37
Hamiltonian, electrostatic, 32
Hamiltonian, molecular, 32
Hamiltonian, nuclear, 37
Hamiltonian, rotational, 49
Hamiltonian, spin–orbit, 47
Hamiltonian, vibrational, 53
Harmonic approximation, 53
Harmonic oscillator, 53, 247
Hartree product, 170
Heavy atom effect, 48
Hellmann–Feynman theorem, 39, 156
HOMO, 57
Homogeneous broadening, 90
I
IC, 8
Inertia tensor, 49
Inhomogeneous broadening, 73, 90
Interaction between quantum states, 81
Internal conversion, 8, 199, 207, 208
Intersystem crossing, 8, 199
Intramolecular energy transfer, 19
Intramolecular vibrational energy redistribution, 129, 130, 136
Ionic structure, 59
Ionization, 8
Irradiance, 3
ISC, 8
IVR, 53, 129
Index
D
Dark state, 103, 108, 110, 112, 118, 201
Delocalized excited states, 198
Dephasing, 126, 149
Derivative coupling, 143
Dexter mechanism, 194
DFT, 75, 76, 207, 208
Diabatic basis, crude, 144
Diabatic basis, strict, 144
Diabatic states, 144, 156, 160, 162, 169, 175,
184, 187, 189, 204, 207
Diabatic templates, 208
Diabatization, 147, 208
Diffusion, 181
Diffusion coefficient, Stokes–Einstein relationship, 182
Diphenylcyclobutene, 114
Dipole–dipole interaction, 195, 200, 210
Diradical structure, 62
Direct dissociation, 98
Disrotatory, 68
Douglas Kroll Hess, 47
Dynamical coupling, 38
Dynamical phase, 148
Dynamic couplings, 143
Dynamics versus kinetics, 14
E
Einstein coefficients, 91, 94, 199
Electrocyclic reactions, 68
Electronic predissociation, 104
Electronic spectrum, 95
Electronic wavefunction, 37
Electron transfer, 10, 202
El-Sayed rule, 48, 64
Emission spectrum, 95
Encounters, 181, 209
Energy-time uncertainty, 100
Energy transfer, 19, 114, 134, 184
Ethylene, 155
Exchange integral, 45, 191
Excitation rate, 15
Excitation transfer, 9, 184
Excited states, π → π ∗ , 62
Excited states, σ → σ ∗ , 58
Excited states, n → σ ∗ , 61
Excited states, n → π ∗ , 64
Excited states, Rydberg, 60
Exciton coupling, 198
Expectation value, 28
Extinction coefficient, 16
F
Fermi golden rule, 33, 104, 109, 112, 197
Fick law, 181
Fine structure constant, 47
FMS, 171
Förster mechanism, 194
Förster resonance energy transfer, 198
Fourier transform, 82, 88, 101
Franck–Condon excitation, 119, 129, 247
Franck–Condon principle, 8, 42
FRET, 198
G
Geometric phase, 156
Grotthuss and Draper law, 2
Group functions, 190
H
H 3 , 157
Hamiltonian, electronic, 37
Hamiltonian, electrostatic, 32
Hamiltonian, molecular, 32
Hamiltonian, nuclear, 37
Hamiltonian, rotational, 49
Hamiltonian, spin–orbit, 47
Hamiltonian, vibrational, 53
Harmonic approximation, 53
Harmonic oscillator, 53, 247
Hartree product, 170
Heavy atom effect, 48
Hellmann–Feynman theorem, 39, 156
HOMO, 57
Homogeneous broadening, 90
I
IC, 8
Inertia tensor, 49
Inhomogeneous broadening, 73, 90
Interaction between quantum states, 81
Internal conversion, 8, 199, 207, 208
Intersystem crossing, 8, 199
Intramolecular energy transfer, 19
Intramolecular vibrational energy redistribution, 129, 130, 136
Ionic structure, 59
Ionization, 8
Irradiance, 3
ISC, 8
IVR, 53, 129