About
Database
| Aliases | dichloronitrogen dichloroamidogen |
|---|---|
| Mass / amu | 84.91 |
| Sum formula | NCl2 |
| InChI | InChI=1S/Cl2N/c1-3-2/q+1 |
| CAS | 25938-83-4 |
| Structure |  |
| AIE / eV | 9.94 |
| AIE comment | 10.1002/cphc.202100537 |
| Citation | 10.1002/cphc.202100537 |
|---|---|
| Type | Mass-selected threshold photoelectron spectrum |
| Further references | 10.1063/1.4984304 10.1016/j.nima.2009.08.069 |
| T / K | 298 |
| Source | Photolysis 213 nm |
| Resolution / meV | 5 |
| Flux normalization | No |
| Comments | Sample (NCl3 in CH2Cl2, 20 wt%) flow: 14 sccm Ar flow to dilute sample: 20 sccm Fuel flow: 20 sccm Argon flow: 20 sccm Side sampled photolysis reactor. Further details available in 10.1002/cphc.202100537 213 V/cm extraction field. |
| Date & facility | 2020 SLS VUV |
| Date entered | 2020-12-12 |
| Citation | 10.1002/cphc.202100537 |
|---|---|
| Type | Franck-Condon simulation |
| Further references | Gaussian 09, Revision E.01 ezSpectrum |
| T / K | 298 |
| Level of theory | CCSD(T)/aug-cc-pVDZ |
| Convolution FWHM / meV | 5 |
| 0-0 transition / eV | 9.94 |
| Comments | Calculated adiabatic IE was 9.94 eV. FC-Simulation allowed quanta up to 8. |
| Date & facility | 2020 Wuerzburg |
| Date entered | 2021-09-14 |
| Citation | 10.1002/cphc.202100537 |
|---|---|
| Type | Franck-Condon simulation |
| Further references | Gaussian 09, Revision E.01 ezSpectrum |
| T / K | 298 |
| Level of theory | CCSD(T)/aug-cc-pVDZ |
| Convolution FWHM / meV | 5 |
| 0-0 transition / eV | 9.94 |
| Comments | Calculated adiabatic IE was 9.94 eV. FC-Simulation allowed quanta up to 8. |
| Date & facility | 2020 Wuerzburg |
| Date entered | 2021-09-14 |