PSI VUV About Database

ms-TPES 8.5-9 eV ⚠️Isomer Mix

Citation 10.1039/D3CP04064J
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 10
Flux normalization no
Comments Sample (2-naphthyl azide at 45-50 °C) diluted at 100 mbar in He, 30 sccm flow rate, expansion through a 200 μm pinhole and subsequent pyrolysis, mass resolution 200, field: 213 V/cm, i2PEPICO (CRF) setup. ms-TPES contains both 2- and 3-cyanoindene.
Date & facility 2022, SLS
Date entered 2024-10-29
MS, PH

FC simulation ion ground state

Citation 10.1039/D3CP04064J
Type Franck-Condon simulation
Further references Gaussian 16 A.03
T / K 1100
Level of theory B3LYP-D3/def2-TZVP
Convolution FWHM / meV 25
0-0 transition / eV 8.70
Comments Simulation shifted to the experimental fundamental transition (8.70 eV).
Date & facility 2023 Bochum
Date entered 2024-10-29
MS, PH