Solvation of the Azide Anion (N3-)in Water Clusters and Aqueous Interfaces: A Combined Investigation by Photoelectron Spectroscopy, Density Functional Calculations, and Molecular Dynamics Simulations

Journal Article · Thu Sep 30 00:00:00 EDT 2004 · Journal of Physical Chemistry A

DOI:https://doi.org/10.1021/jp0496396· OSTI ID:15010736

Yang, Xin; Boggavarapu, Kiran; Wang, Xuebin; Wang, Lai S; Mucha, M; Jungwirth, Pavel

We report a photoelectron spectroscopy and computational study of hydrated N3- anion clusters, N3-(H2O)n (n=0-16), in the gas phase. Photoelectron spectra of the solvated azide anions were observed to consist of a single peak, similar to that of the bare N3-, but the spectral width was observed to broaden as a function of cluster size due to solvent relaxation upon electron detachment. The adiabatic and vertical electron detachment energies were measured as a function of solvent number. The measured electron binding energies indicate that the first four solvent molecules have much stronger interactions with the solute anion, forming the first solvation shell.

• Research Organization: Pacific Northwest National Lab., Richland, WA (US), Environmental Molecular Sciences Laboratory (US)
• Sponsoring Organization: US Department of Energy (US)
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 15010736
• Report Number(s): PNNL-SA-41536; 8592; KC0301020; TRN: US200501%%342
• Journal Information: Journal of Physical Chemistry A, Vol. 108, Issue 39; Other Information: PBD: 30 Sep 2004
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
ANIONS
AZIDES
ELECTRON DETACHMENT
ELECTRONS
FUNCTIONALS
PHOTOELECTRON SPECTROSCOPY
RELAXATION
SOLUTES
SOLVATION
SOLVENTS
SPECTRA
WATER
ENVIRONMENTAL MOLECULAR SCIENCES LABORATORY