PSI VUV About Database

ms-TPES X+ 1A' ← X 2A″ (S0+ state)

Citation 10.1021/jp501117n
Type Mass-selected threshold photoelectron spectrum
Further references 10.1063/1.3082016
10.1016/j.nima.2009.08.069
T / K 1000
Source pyrolysis
Resolution / meV 5
Flux normalization no
Comments Sample (2-methyl benzylbromide) dilluted at 70 mbar in argon, expansion through a 150 µm pinhole and subsequent pyroylsis, mass resolution 100, field: 120 V/cm, iPEPICO setup
Date & facility Swiss Light Source, VUV (x04db) beamline, 2011/2012
Date entered 2021-10-04
PH

ms-TPES for excited states T0+ and S1+

Citation 10.1039/C7CP08466H
Type Mass-selected threshold photoelectron spectrum
Further references 10.1063/1.4984304
10.1016/j.nima.2009.08.069
T / K 1100
Source pyrolysis
Resolution / meV 5
Flux normalization yes
Comments Sample (2-methyl benzylbromide, 40 C) dilluted at 300 mbar in argon, expansion through a 100 um pinhole and subsequent pyroylsis, mass resolution 100, field: 250 V/cm, i2PEPICO setup.
Date & facility Swiss Light Source, VUV (x04db) beamline, July 2017
Date entered 2021-10-04
PH

X+ 1A' ← X 2A″ Simulation (S0+ ← D0)

Citation 10.1039/C7CP08466H
Type Franck-Condon simulation
Further references Program: Gaussian 16rev. A.03 suite
T / K 400
Level of theory ωB97X-D/cc-pVTZ
Convolution FWHM / meV 20
0-0 transition / eV 7.08
Comments Spectrum shifted to fit experimental spectrum, vibrations scaled by 0.954
Date & facility Merlin 6, PSI
Date entered 2021-10-04
PH

T0+ ← D0 simulation

Citation 10.1039/C7CP08466H
Type Franck-Condon simulation
Further references Program: Gaussian 16rev. A.03 suite
T / K 400
Level of theory ωB97X-D/cc-pVTZ
Convolution FWHM / meV 20
0-0 transition / eV 8.84
Comments spectrum shifted to fit experimental spectrum, vibrations scaled by 0.954
Date & facility Merlin 6, PSI
Date entered 2021-10-04
PH

S1+ ← D0 simulation

Citation 10.1039/C7CP08466H
Type Franck-Condon simulation
Further references Program: Gaussian 16rev. A.03 suite
T / K 400
Level of theory ωB97X-D/cc-pVTZ
Convolution FWHM / meV 20
0-0 transition / eV 9.52
Comments spectrum shifted to fit experimental spectrum, vibrations scaled by 0.954 TD-DFT
Date & facility Merlin 6, PSI
Date entered 2021-10-04
PH