Thiosulfeno

Aliases	disulfur hydrid
Mass / amu	65.14
Sum formula	S₂H
InChI	InChI=1S/HS2/c1-2/h1H
PubChem	5486184
Structure
AIE / eV	9.22

Substraction ms-TPES 8.25 - 12.5 eV

Type	Mass-selected threshold photoelectron spectrum
Further references	10.1063/1.3082016 10.1016/j.nima.2009.08.069
T / K	800
Source	Pyrolysis
Resolution / meV	5
Flux normalization	No
Comments	This spectrum is a substraction spectrum of m/z 65 (³³S³²S + ³²S³²SH)- m/z 64 (³²S³²S). Sulfur has a ³³S isotope, which leads to a decontamination of S₂ in the ms-TPES of S₂H. This decontamination was substracted. Mass resolution 200, field: 213 V/cm, i2PEPICO (CRF) setup
Date & facility	2023 SLS VUV
Date entered	2024-10-30

EK

FC simulation X^{+ 1}A'

Type	Franck-Condon simulation
Further references	Simulation was made with EzSpectrum. Calculations were performed with Gaussian16 on G4 niveau.
T / K	300
Level of theory	G4
Convolution FWHM / meV	25
0-0 transition / eV	9.22
Date & facility	2024 Universität Würzburg
Date entered	2024-10-30

EK

FC simulation a^{+ 3}A''

Type	Franck-Condon simulation
Further references	Simulation was made with EzSpectrum. Calculations were performed with Gaussian16 on G4 niveau.
T / K	300
Level of theory	G4
Convolution FWHM / meV	25
0-0 transition / eV	9.60
Date & facility	2024 Universität Würzburg
Date entered	2024-10-30

EK

FC simulation A^{+ 1}A''

Type	Franck-Condon simulation
Further references	Simulation was made with EzSpectrum. Calculations were performed with Orca 5.0.3 on TDDFT niveau with a ωB97X-D3 functional.
T / K	300
Level of theory	TDDFT ωB97X-D3/cc-pVTZ
Convolution FWHM / meV	25
0-0 transition / eV	10.17
Date & facility	2024 Universität Würzburg
Date entered	2024-10-30

EK