PSI VUV About Database

ms-TPES

Citation 10.1021/acs.jpca.0c01134
Type Mass-selected threshold photoelectron spectrum
Further references 10.1063/1.4984304
10.1016/j.nima.2009.08.069
T / K 750
Source Pyrolysis
Resolution / meV 5
Flux normalization no
Comments Sample (phenyl azide) dilluted in 1-2 bar (abs.) argon, expansion through a 100 um pinhole and subsequent pyrolysis, mass resolution 200, field: 218 V/cm, i2PEPICO (CRF) setup
Date & facility 2019 Swiss Light Source
Date entered 2022-12-12
PH

FC Simulation X+ 2B2 and a+ 4A1

Citation 10.1021/acs.jpca.0c01134
Type Franck-Condon simulation
Further references Gaussian G16
eZSpectrum
T / K 600
Level of theory B3LYP/6-311G(2d,d,p)
Convolution FWHM / meV 35
0-0 transition / eV 8.29
Comments FC Simulation 8.29 eV (X+ 2B2) and 9.73 eV (a+ 4A1)
Date & facility 2019 PSI and Bochum Cluster
Date entered 2022-12-12
PH