Photodetachment of Isolated Bicarbonate Anion: Electron Binding Energy of HCO3-

Journal Article · Fri Apr 29 04:00:00 EDT 2011 · The Journal of Physical Chemistry Letters, 2(10):1204-1210

DOI:https://doi.org/10.1021/jz200327f· OSTI ID:1015264

Wang, Xue B; Xantheas, Sotiris S

We report the first direct photodetachment photoelectron spectroscopy of HCO3 in the gas phase under low temperature conditions. The observed photoelectron spectra are complicated due to excitations of manifolds in both vibrational and electronic states. A long and single vibrational progression with a frequency of 530 ± 20 cm-1 is partially resolved in the threshold of the T=20 K, 266 nm spectrum. The adiabatic electron detachment energy (ADE) of HCO3, or in other words the electron affinity (EA) of neutral HCO3, is experimentally determined from the (0-0) transition to be 3.680 ± 0.015 eV. High-level ab initio calculations at the CCSD(T) level of theory produce an anharmonic frequency of 546 cm-1 for HCO3 and a value of 3.62 eV for the (0,0) transition, both in excellent agreement with the experimentally determined values.

• Research Organization: Pacific Northwest National Laboratory (PNNL), Richland, WA (US), Environmental Molecular Sciences Laboratory (EMSL)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 1015264
• Report Number(s): PNNL-SA-78502; 42309; KC0301020; KC0301020
• Journal Information: The Journal of Physical Chemistry Letters, 2(10):1204-1210, Journal Name: The Journal of Physical Chemistry Letters, 2(10):1204-1210 Journal Issue: 10 Vol. 2
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
ACID CARBONATES
AFFINITY
BINDING ENERGY
ELECTRON DETACHMENT
ELECTRONS
Environmental Molecular Sciences Laboratory
PHOTOELECTRON SPECTROSCOPY
Photoelectron spectra
SPECTRA
adiabatic detachment energy
electronic structure