PSI VUV About Database

ms-TPES 7.8-9.67 eV

Citation 10.1021/acs.jpca.9b07273
Type Mass-selected threshold photoelectron spectrum
Further references DOI of the beamline: 10.1107/S0909049512010588
DOI of the instrument: 10.1063/1.4937624
DOI of the experiment: 10.1063/1.4918634
T / K 300
Source microwave discharge flow tube reactor
Resolution / meV 5
Flux normalization yes
Comments Species created in a flow discharge reactor by a mix between aniline and atomic fluor (commercial aniline 98% purity). Pressure in reactor: 1 Torr, DC extraction field: 53 V/cm, mass resolving power: 1900, energy scale with a precision of 3 meV, calibrated with Kr 5s.
Date & facility 2018 SOLEIL Synchrotron DESIRS Beamline
Date entered 2024-07-04
TT, GGA, DM

FC simulation a+3A'' ← X2 A''

Citation 10.1021/acs.jpca.9b07273
Type Franck-Condon simulation
Further references DFT level of theory (M06-2X) using the AVTZ basis set with Gaussian09, related DOI: 10.1021/j100622a001
T / K 300
Level of theory M06-2X/AVTZ
Convolution FWHM / meV 18.6
0-0 transition / eV 9.51
Comments simulation shifted to higher energies by 0.17 eV to match the experimental spectra. The Duschinsky effect was considered using recursive formulae already implemented in the Gaussian09 software package.
Date & facility 2018 SOLEIL Synchrotron DESIRS Beamline
Date entered 2024-07-05
TT, GGA, DM

FC simulation X+1A' ← X2 A''

Citation 10.1021/acs.jpca.9b07273
Type Franck-Condon simulation
Further references DFT level of theory (M06-2X) using the AVTZ basis set with Gaussian09, related DOI: 10.1021/j100622a001
T / K 300
Level of theory M06-2X/AVTZ
Convolution FWHM / meV 18.6
0-0 transition / eV 8.02
Comments simulation shifted to lower energies by 0.02 eV to match the experimental spectra. The Duschinsky effect was considered using recursive formulae already implemented in the Gaussian09 software package.
Date & facility 2018 SOLEIL Synchrotron DESIRS Beamline
Date entered 2024-07-08
TT, GGA, DM