PSI VUV About Database

ms-SPES 8.4-10.3 eV

Citation 10.1039/c8cp00510a
Type Mass-selected slow 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 150
Source microwave discharge flow tube reactor
Resolution / meV 17
Flux normalization yes
Comments Species created in a flow discharge reactor by a mix between propyne and atomic fluor Reactor temperature: 294 K, pressure in reactor: 1 Torr, extraction field: 88 V/cm, mass resolving power: 1900, energy scale with a precision of 3 meV, calibrated with Kr 5s. N.B.: this spectrum is composed of both the t-C3H2 and the c-C3H2 isomers.
Date & facility 2015 SOLEIL Synchrotron DESIRS Beamline
Date entered 2024-07-04
TT, GGA, DM

PIS 8.4-10.3 eV

Citation 10.1039/c8cp00510a
Type Photoionization 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 150
Source microwave discharge flow tube reactor
Resolution / meV 17
Flux normalization yes
Comments Species created in a flow discharge reactor by a mix between propyne and atomic fluor Reactor temperature: 294 K, pressure in reactor: 1 Torr, extraction field: 88 V/cm, mass resolving power: 1900, energy scale with a precision of 3 meV, calibrated with Kr 5s. N.B.: this spectrum is composed of both the t-C3H2 and the c-C3H2 isomers.
Date & facility 2015 SOLEIL Synchrotron DESIRS Beamline
Date entered 2024-07-03
TT, GGA, DM

X 2Π(2A′,2A′′) ← X 3B

Citation 10.1039/c8cp00510a
Type Franck-Condon simulation
Further references Gaussian 09, revision A.02, calculation made at the DFT level.
T / K 150
Level of theory M06-2X/AVTZ
Convolution FWHM / meV 18.6
0-0 transition / eV 8.967
Comments FC factor calculated using harmonic approximation for harmonic frequencies and normal modes in the neutral,cationic ground states and the Condon approximation for the dipole moment. Duschinsky effect considered using recursive formulae already implemented in the Gaussian09 software package. The simulation was done with a vibrational and rotational temperature of 150 K
Date & facility 2015 SOLEIL Synchrotron DESIRS Beamline
Date entered 2024-07-04
TT, GGA, DM