PSI VUV About Database

Nitrogen dichloride

Aliases Nitrogen dichloride radical
Dichloronitrogen
Dichloroamidogen
Mass / amu 84.91
Sum formula NCl2
InChI InChI=1S/Cl2N/c1-3-2/q+1
CAS 25938-83-4
Structure n/a
AIE / eV 9.94
AIE comment 10.1002/cphc.202100537

Ground state ms-TPES to 10.7 eV

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 field.
Date & facility 2020 SLS VUV
Date entered 2020-12-12
MG

X+ 1A1 Convolution

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
MG

X+ 1A1 Sticks

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
MG