Microsolvation of sodium acetate in water: Anion photoelectron spectroscopy and ab initio calculations
Journal Article
·
· Journal of Chemical Physics
- Beijing National Laboratory for Molecular Sciences, State Key Laboratory of Molecular Reaction Dynamics, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190 (China)
To understand the microsolvation of sodium acetate (CH{sub 3}COONa, NaOAc) in water, we studied NaOAc(H{sub 2}O){sub n}{sup −} (n = 0–3) clusters by photoelectron spectroscopy. We also investigated the structures of NaOAc(H{sub 2}O){sub n}{sup −} (n = 0–5) anions and NaOAc(H{sub 2}O){sub n} (n = 0–7) neutrals by quantum chemistry calculations. By comparing the theoretical results with the photoelectron experiment, the most probable structures of NaOAc(H{sub 2}O){sub n}{sup −/0} (n = 0–3) were determined. The study also shows that, with increasing n, the solvent-separated ion pair (SSIP) structures of NaOAc(H{sub 2}O){sub n}{sup −} anions become nearly energetically degenerate with the contact ion pair (CIP) structures at n = 5, while the SSIP structures of the neutral NaOAc(H{sub 2}O){sub n} clusters appear at n = 6 and become dominant at n = 7.
- OSTI ID:
- 22493487
- Journal Information:
- Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 5 Vol. 143; ISSN JCPSA6; ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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