NEAR-INFRARED SPECTROSCOPY OF SMALL PROTONATED WATER CLUSTERS

Wagner, J. Philipp

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https://hdl.handle.net/2142/96969 Copy

Description

Title

NEAR-INFRARED SPECTROSCOPY OF SMALL PROTONATED WATER CLUSTERS

Author(s)

Wagner, J. Philipp

Contributor(s)

• Duncan, Michael A.
• McCoy, Anne B.
• McDonald II, David C

Issue Date

6/20/2017

Keyword(s)

Fundamental interest

Abstract

Small protonated water clusters and their argon tagged analogues of the general formula H$^{+}$(H$_{2}$O)$_{n}$Ar$_{m}$ have been generated in a pulsed electric discharge source. Clusters containing $n=1-8$ water molecules were mass-selected and their absorptions in the near-infrared were probed with a tunable Nd$colon$YAG pumped OPA/OPA laser system in the region from 4850$-$7350 cm$^{-1}$. A doublet corresponding to overtones of the free O$-$H stretches of the external waters was observed around 7200 cm$^{-1}$ that was continuously decreasing in intensity with increasing cluster size. Broad, mostly featureless absorptions were found around 5300 cm$^{-1}$ associated with stretch/bend combinations and with the hydrogen bonded waters in the core of the clusters. Vibrational assignments were substantiated by comparison to anharmonic frequency computations via second-order vibrational perturbation theory (VPT2) at the MP2/aug-cc-pVTZ level of theory.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

English

Permalink

http://hdl.handle.net/2142/96969

DOI

10.15278/isms.2017.TE08

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