PSI VUV About Database

TPES high resoltion 8.2-10.2 eV

Citation 10.1021/acs.jpca.2c06670
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 no
Comments Sample (anisole) dilluted at 1.5 bar in argon, 30 sccm frlow rate, expansion through a 150 um pinhole and subsequent pyrolysis, mass resolution 200, field: 213 V/cm, i2PEPICO (CRF) setup
Date & facility Swiss Light Source 2022
Date entered 2022-12-06
PH

FC simulatiom four states: 1A1, 3A2, 1A2, 3B2

Citation 10.1021/acs.jpca.2c06670
Type Franck-Condon simulation
Further references Gaussian 16 A03, eZSpectrum
T / K 1100
Level of theory B3LYP/6-311++G(d,p) (TD)
Convolution FWHM / meV 25-50
0-0 transition / eV 8.56
Comments Sum of three simulations: 1A1 (8.56 eV), 3A2 (9.42 eV), 1A2 (9.76 eV), 3B2 (9.94 eV)
Date & facility PSI Merlin 6 Cluster 2022
Date entered 2022-12-06
PH