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Database
| Aliases | methylthio |
|---|---|
| Mass / amu | 47 |
| Sum formula | SCH3 |
| InChI | InChI=1S/CH3S/c1-2/h1H3 |
| CAS | 73142-81-1 |
| PubChem | 123247 |
| Structure |  |
| AIE / eV | 9.25 |
| 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 | The precursor S2(CH3)2 was pyrolysed and the newly created species were analysed. Mass resolution 200, field: 213 V/cm, i2PEPICO (CRF) setup |
| Date & facility | 2023 SLS VUV |
| Date entered | 2024-10-30 |
| Type | Franck-Condon simulation |
|---|---|
| Further references | The simulation was made with EzSpectrum. The calculations were performed with Gaussian16 on G4 niveau. |
| T / K | 300 |
| Level of theory | G4 |
| Convolution FWHM / meV | 25 |
| 0-0 transition / eV | 9.25 |
| Date & facility | 2024 Universität Würzburg |
| Date entered | 2024-10-30 |
| Type | Franck-Condon simulation |
|---|---|
| Further references | The simulation was made with EzSpectrum. The calculations were performed with Orca 5.0.3 on TDDFT niveau with a wB97x-D3 functional. |
| T / K | 300 |
| Level of theory | TDDFT wB97x-D3/cc-pVTZ |
| Convolution FWHM / meV | 25 |
| 0-0 transition / eV | 10.22 |
| Comments | The state was hard to optimize since the a+ is very close and is prone to strong Jahn-Teller distortion. Additionally, a conical intersection is also possible to the HSCH2 isomer. In Orca the command FollowIRoot had to be used for reasonable results. |
| Date & facility | 2024 Universität Würzburg |
| Date entered | 2024-10-30 |