Structures and energetics of proton-bound formic acid-water clusters, (HCOOH)n(H2O)H+
Research output: Journal Publications and Reviews (RGC: 21, 22, 62) › 21_Publication in refereed journal › peer-review
Author(s)
Detail(s)
| Original language | English |
|---|---|
| Pages (from-to) | 123-132 |
| Journal / Publication | International Journal of Mass Spectrometry and Ion Processes |
| Volume | 161 |
| Issue number | 1-3 |
| Publication status | Published - 1997 |
| Externally published | Yes |
Link(s)
Abstract
Semiempirical and ab initio calculations have been performed on proton-bound mixed clusters (HCOOH)n(H2O)H+ with n= 1-8. Energetically competitive structures were deduced: open-chain structures with a H2O unit at the end are favored energetically for lower members (n <4) of the cluster series, nucleation around H3O+ begins at n=4 and chains terminated by cyclic dimer units with H3O+ at the center are favored for n=5-8. Ring closure around H3O+ and dimer formation begins at n=5. © 1997 Elsevier Science B.V.
Research Area(s)
- Hydrogen bonded network, Molecular orbital calculations, Proton-bound cluster, Solvation shell
Citation Format(s)
Structures and energetics of proton-bound formic acid-water clusters, (HCOOH)n(H2O)H+. / Aviyente, V.; Zhang, R.; Varnali, T. et al.
In: International Journal of Mass Spectrometry and Ion Processes, Vol. 161, No. 1-3, 1997, p. 123-132.Research output: Journal Publications and Reviews (RGC: 21, 22, 62) › 21_Publication in refereed journal › peer-review
