Infrared photodissociation spectroscopy of protonated formic acid-water binary clusters, H+·(HCOOH)n·H2O (n = 1-5). Spectroscopic study of ion core switch model and magic number

Inokuchi Yoshiya

Nishi Nobuyuki

Journal of Physical Chemistry A

Infrared spectra of protonated formic acid-water binary clusters, H+·(HCOOH)n·H2O (n = 1-5), are investigated by infrared photodissociation spectroscopy and ab initio molecular orbital calculations. The asymmetric OH stretching vibration of water is observed in the infrared photodissociation spectra of the clusters with n = 1-3; it disappears in the spectra of the n=4 and 5 clusters. On detailed comparison of the observed infrared spectra with calculated ones, the most stable geometric structures are obtained for the n = 1-5 clusters. These results suggest that the clusters switch the ion cores from HCOOH2+ for n = 1-3 to H3O+ for n = 4 and 5. The n = 5 cluster has a cyclic-type structure; the H3O+ ion core is fully surrou and stabilized by five formic acid molecules. This characteristic nature produces a magic number of the n = 5 cluster.

Chemistry [ 430 ]

eng

American Chemical Society

Copyright (c) 2002 American Chemical Society

[ISSN] 1089-5639

[DOI] http://dx.doi.org/10.1021/jp014432n isVersionOf

[DOI] 10.1021/jp014432n