THE COMPETITION BETWEEN INSERTION AND SURFACE BINDING OF BENZENE TO THE WATER HEPTAMER

Walsh, Patrick S.

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https://hdl.handle.net/2142/79215 Copy

Description

Title

THE COMPETITION BETWEEN INSERTION AND SURFACE BINDING OF BENZENE TO THE WATER HEPTAMER

Author(s)

Walsh, Patrick S.

Contributor(s)

• Zwier, Timothy S.
• Sibert, Edwin
• Tabor, Daniel P.

Issue Date

24-Jun-15

Keyword(s)

Clusters/Complexes

Abstract

Previous work on the benzene-(water)$_{n}$ clusters with n=7 have focused attention on the main conformer, whose S$_{0}$-S$_{1}$ 6$^{1}$$_{0}$ R2PI transition appears +138 wn above the benzene monomer. Using resonant ion-dip infrared spectroscopy with a higher resolution IR source, we have recently returned to this cluster to record improved OH stretch infrared spectra and more thoroughly consider the possible Bz-(H$_{2}$O)$_{7}$ structures that might give rise to it. Analysis of that spectrum led to its assignment as an inserted cube structure with pseudo-S$_{4}$ symmetry. This talk will consider the spectrum and structure of a minor conformer of Bz-(H$_{2}$O)$_{7}$ with R2PI transition ~65 wn to the blue of the monomer. This spectrum, recorded for the first time, shows a distinctive OH stretch infrared spectrum that is best matched with an expanded prism structure in which the seventh water molecule inserts into one edge of the hexamer prism. In this case, benzene acts as acceptor for an OH$^{...}$$pi$ H-bond, sitting on the surface of a preformed water heptamer structure. The infrared spectra of the two Bz-(H$_{2}$O)$_{7}$ structures are compared, and the results of a local mode Hamiltonian model are applied to make an assignment for the observed structure. The monomer Hamiltonians resulting from this model shed light on the unique two- and three-coordinate water molecules found in this structure.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

English

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http://hdl.handle.net/2142/79215

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