PSI VUV About Database

ms-TPES 7.1-8.1 eV

Citation 10.1021/jacs.7b06714
Type Mass-selected threshold photoelectron spectrum
Further references https://doi.org/10.1063/1.3082016
https://doi.org/10.1016/j.nima.2009.08.069
T / K 900
Source pyrolysis
Resolution / meV 5
Flux normalization yes
Comments m-C8H8I2 precursor heated to 70 °C at 300 mbar Ar buffer gas. Expanded through a 100 µm pinhole into a SiC pyrolysis reactor. electric field 120 V/cm
Date & facility Swiss Light Source, VUV (x04db) beamline, 2015/2016/2017
Date entered 2020-12-12
PH

FC simulation for X+ 2B1 and A+ 2A2 states

Citation 10.1021/jacs.7b06714
Type Franck-Condon simulation
Further references Gaussian 09, eZspectrum, Q-chem
T / K 400
Level of theory B3LYP/aug-cc-pVTZ
Convolution FWHM / meV 25
0-0 transition / eV 7.25
Comments spectrum shifted to fit experimental spectrum, first band X+ (2B1), second band A+(2A2)
Date & facility Paul Scherrer Institute Merlin 5/6
Date entered 2021-10-19
PH