PSI VUV About Database

ms-TPES 7.3-8.0 eV

Citation 10.1002/cphc.202300359
Type Mass-selected threshold photoelectron spectrum
Further references 10.1063/1.4984304
10.1016/j.nima.2009.08.069
T / K 1020
Source Pyrolysis
Resolution / meV 5
Flux normalization no
Comments Aminomethyl methylpyridine precursor diluted with Ar. Pyrolysis using a SiC reactor. Mass resolution 200, field: 213 V/cm, i2PEPICO (CRF) setup
Date & facility 2022/10 SLS/VUV
Date entered 2023-05-22
KK

ms-TPES 8.0-10.5 eV

Citation 10.1002/cphc.202300359
Type Mass-selected threshold photoelectron spectrum
Further references 10.1063/1.4984304
10.1016/j.nima.2009.08.069
T / K 1020
Source Pyrolysis
Resolution / meV 20
Flux normalization no
Comments Aminomethyl methylpyridine precursor diluted with Ar. Pyrolysis using a SiC reactor.
Date & facility 2021/12 SLS/VUV
Date entered 2023-05-22
KK

FC simulation (X+ 1A' ← X 2A'')

Citation 10.1002/cphc.202300359
Type Franck-Condon simulation
Further references Gaussian 16, Revision C.01
T / K 300
Level of theory B3LYP/6-311++G(d,p)
Convolution FWHM / meV 33
0-0 transition / eV 7.45
Comments Used a methyl rotational transition state geometry of X 2A'' to avoid an artifactual spectrum in the FC simulation due to the methyl internal rotation.
Date & facility 2022/11 PSI, merlin6 cluster
Date entered 2023-05-22
KK