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Carbonic acid

Aliases oxidocarboxylic acid
hydroxyformic acid
hydroxymethanoic acid
carbonylic acid
hydroxycarboxylic acid
dihydroxycarbonyl
carbon dioxide solution
metacarbonic acid
Mass / amu 62.02
Sum formula H2CO3
InChI InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)
CAS 463-79-6
PubChem 767
Structure n/a
AIE / eV 11.27
AIE comment 10.1021/acs.jpclett.4c00343

ms-TPES 11.1-12.0 eV

Citation 10.1021/acs.jpclett.4c00343
Type Mass-selected slow photoelectron spectrum
Further references 10.1016/j.nima.2009.08.069
10.1063/1.4984304
T / K 760
Source pyrolysis
Resolution / meV 5
Flux normalization no
Comments Sample (di-tert-butyl carbonate, DTBC) diluted at 150 mbar in argon, 10-20 sccm flow rate, expansion through a 150 μm pinhole and subsequent pyrolysis, mass resolution 200, field: 213 V/cm, i2PEPICO (CRF) setup
Date & facility SLS, Mai 2023
Date entered 2024-02-28
PH

FC simulation cis-cis conformer 2B2

Citation 10.1021/acs.jpclett.4c00343
Type Franck-Condon simulation
Further references Gaussian 16 C01
T / K 300
Level of theory B3LYP/6-311++G(d,p)
Convolution FWHM / meV 33
0-0 transition / eV 11.27
Comments Simulation cis-cis conformer
Date & facility Merlin, Mai 2023
Date entered 2024-02-28
PH

FC simulation cis-trans conformer 2A'

Citation 10.1021/acs.jpclett.4c00343
Type Franck-Condon simulation
Further references Gaussian 16 C01
T / K 300
Level of theory B3LYP/6-311++G(d,p)
Convolution FWHM / meV 33
0-0 transition / eV 11.18
Comments Simulation cis-trans conformer
Date & facility Merlin, Mai 2023
Date entered 2024-02-28
PH

FC simulation sum (cis-cis and cis-trans) conformer

Citation 10.1021/acs.jpclett.4c00343
Type Franck-Condon simulation
Further references Gaussian 16 C01
2B2 2A'
T / K 300
Level of theory B3LYP/6-311++G(d,p)
Convolution FWHM / meV 33
Comments FC simulation sum (cis-cis and cis-trans) conformer.
No weighing of the individual conformers.
Fits best to ms-TPES
Date & facility Merlin, Mai 2023
Date entered 2024-02-28
PH