Electron detachment, 22, 29, 72, 77, 83, 88, 92,
106, 121, 143–146, 149, 151, 159, 191,
192, 197, 202
Electronic transition, 7–10, 13, 15, 58, 74,
85, 94, 150, 155, 164, 165, 168, 172,
182, 210
Electron transfer, 47, 68, 70, 99, 107, 108, 119,
149–151, 158, 159
Electrospray , 16, 22, 23, 33, 35–39, 74, 111,
121, 145, 157, 161, 169, 171, 183, 198,
200, 210, 211
Electrostatic fields, 1
Electrostatic ion storage ring in Aarhus
(ELISA), 22–33, 72–74, 77–81, 83, 121,
123, 126, 127, 130–132, 134, 146, 161,
189, 191
Exchange correlation (XC), 48, 49
Excited state, 10, 12, 16, 22, 31, 40, 42, 46–55,
58, 68, 70, 72–74, 76, 77, 81, 82, 85–87,
89–96, 98, 99, 105, 108, 110, 111, 113,
121, 122, 124, 132, 136, 143, 144, 146,
150, 151, 155–176, 182, 183, 186,
190–193, 195, 202, 203
Excited state dynamics, 52, 53, 58, 90,
155–176
Exciton, 17, 193–195, 202
F
Fluorescence, 6, 8, 10, 15, 17, 22, 38–42, 70,
85, 92, 94, 100, 105–114, 143, 156, 158,
175, 182
Fluorescent protein, 11–13, 51, 53, 58,
67–99, 146
Fo ¨rster resonance energy transfer (FRET),
107–111
Fourier transform ion cyclotron resonance
(FT-ICR), 32, 39–41, 142, 188
Frank Condon, 85, 86
Frenkel exciton model, 17
FRET. See Fo ¨rster resonance energy transfer
(FRET)
FT-ICR. See Fourier Transform Ion Cyclotron
Resonance (FT-ICR)
G
Generalised gradient approximation (GGA),
48, 49, 53, 55
GFP. See Green fluorescent protein (GFP)
GGA. See Generalised gradient approximation
(GGA)
G-quartet, 2, 5
Gramicidin A, 145
Green fluorescent protein (GFP), 12, 13, 51, 53,
58, 67–99, 146
Guanine, 1, 2, 12, 107, 182, 194, 197, 200
H
Hartree Fock (HF), 49, 50, 55
Heme, 12, 111, 117–136, 145, 146, 148, 149,
151
Hemoglobin (Hb), 118, 119
Highest occupied molecular orbital (HOMO),
7, 13, 15, 113, 150, 157, 172, 197,
200, 214
Histidine, 14, 118–120, 123–126, 128
HOMO. See Highest occupied molecular
orbital (HOMO)
Hund’s rule, 7
Hydration, 106
I
Imidazole, 120
Indole, 149, 155, 157, 158, 163, 173, 175
Infrared (IR), 28, 81, 126, 167, 186, 210
Insulin, 144, 146, 147
Internal conversion (IC), 6, 8, 22, 24, 31, 70,
73, 74, 77, 78, 82–84, 86, 87, 90–94, 97,
99, 106, 132, 133, 143, 144, 146, 151,
156, 159–161, 165, 173, 177, 182, 186,
190–192
Intersystem crossing, 6, 27, 106, 132, 133, 156,
175, 176, 182
Intramolecular vibrational redistribution
(IVR), 6, 74, 89, 182, 191, 216, 217, 220
Ion mobility, 15, 16, 150, 196
Ion trap, 16, 22, 33, 35–39, 41, 42, 72, 74, 81,
106, 142, 143, 151, 163, 166, 167, 169,
171, 202, 211
Isomerisation, 15, 91, 210
IVR. See Intramolecular vibrational
redistribution (IVR)
J
Jabłon ´ski diagram, 6, 7, 133
K
Kasha’s rule, 6
Kinetic shift, 23, 25, 27, 38, 41, 106
Kohn–Sham, 47–49
228
Index
106, 121, 143–146, 149, 151, 159, 191,
192, 197, 202
Electronic transition, 7–10, 13, 15, 58, 74,
85, 94, 150, 155, 164, 165, 168, 172,
182, 210
Electron transfer, 47, 68, 70, 99, 107, 108, 119,
149–151, 158, 159
Electrospray , 16, 22, 23, 33, 35–39, 74, 111,
121, 145, 157, 161, 169, 171, 183, 198,
200, 210, 211
Electrostatic fields, 1
Electrostatic ion storage ring in Aarhus
(ELISA), 22–33, 72–74, 77–81, 83, 121,
123, 126, 127, 130–132, 134, 146, 161,
189, 191
Exchange correlation (XC), 48, 49
Excited state, 10, 12, 16, 22, 31, 40, 42, 46–55,
58, 68, 70, 72–74, 76, 77, 81, 82, 85–87,
89–96, 98, 99, 105, 108, 110, 111, 113,
121, 122, 124, 132, 136, 143, 144, 146,
150, 151, 155–176, 182, 183, 186,
190–193, 195, 202, 203
Excited state dynamics, 52, 53, 58, 90,
155–176
Exciton, 17, 193–195, 202
F
Fluorescence, 6, 8, 10, 15, 17, 22, 38–42, 70,
85, 92, 94, 100, 105–114, 143, 156, 158,
175, 182
Fluorescent protein, 11–13, 51, 53, 58,
67–99, 146
Fo ¨rster resonance energy transfer (FRET),
107–111
Fourier transform ion cyclotron resonance
(FT-ICR), 32, 39–41, 142, 188
Frank Condon, 85, 86
Frenkel exciton model, 17
FRET. See Fo ¨rster resonance energy transfer
(FRET)
FT-ICR. See Fourier Transform Ion Cyclotron
Resonance (FT-ICR)
G
Generalised gradient approximation (GGA),
48, 49, 53, 55
GFP. See Green fluorescent protein (GFP)
GGA. See Generalised gradient approximation
(GGA)
G-quartet, 2, 5
Gramicidin A, 145
Green fluorescent protein (GFP), 12, 13, 51, 53,
58, 67–99, 146
Guanine, 1, 2, 12, 107, 182, 194, 197, 200
H
Hartree Fock (HF), 49, 50, 55
Heme, 12, 111, 117–136, 145, 146, 148, 149,
151
Hemoglobin (Hb), 118, 119
Highest occupied molecular orbital (HOMO),
7, 13, 15, 113, 150, 157, 172, 197,
200, 214
Histidine, 14, 118–120, 123–126, 128
HOMO. See Highest occupied molecular
orbital (HOMO)
Hund’s rule, 7
Hydration, 106
I
Imidazole, 120
Indole, 149, 155, 157, 158, 163, 173, 175
Infrared (IR), 28, 81, 126, 167, 186, 210
Insulin, 144, 146, 147
Internal conversion (IC), 6, 8, 22, 24, 31, 70,
73, 74, 77, 78, 82–84, 86, 87, 90–94, 97,
99, 106, 132, 133, 143, 144, 146, 151,
156, 159–161, 165, 173, 177, 182, 186,
190–192
Intersystem crossing, 6, 27, 106, 132, 133, 156,
175, 176, 182
Intramolecular vibrational redistribution
(IVR), 6, 74, 89, 182, 191, 216, 217, 220
Ion mobility, 15, 16, 150, 196
Ion trap, 16, 22, 33, 35–39, 41, 42, 72, 74, 81,
106, 142, 143, 151, 163, 166, 167, 169,
171, 202, 211
Isomerisation, 15, 91, 210
IVR. See Intramolecular vibrational
redistribution (IVR)
J
Jabłon ´ski diagram, 6, 7, 133
K
Kasha’s rule, 6
Kinetic shift, 23, 25, 27, 38, 41, 106
Kohn–Sham, 47–49
228
Index