VIBRATIONAL SPECTROSCOPY OF BENZENE-(WATER)N CLUSTERS WITH N=6,7

Tabor, Daniel P.

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https://hdl.handle.net/2142/79171 Copy

Description

Title

VIBRATIONAL SPECTROSCOPY OF BENZENE-(WATER)N CLUSTERS WITH N=6,7

Author(s)

Tabor, Daniel P.

Contributor(s)

• Zwier, Timothy S.
• Walsh, Patrick S.
• Kusaka, Ryoji
• Sibert, Edwin

Issue Date

24-Jun-15

Keyword(s)

Clusters/Complexes

Abstract

The investigation of benzene-water clusters (Bz-(H$_2$O)$_n$) provides insight into the relative importance $pi$-hydrogen bond interactions in cluster formation. Taking advantage of the higher resolution of current IR sources, isomer-specific resonant ion-dip infrared (RIDIR) spectra were recorded in the OH stretch region (3000-3750 cm$^{-1}$). A local mode Hamiltonian for describing the OH stretch vibrations of water clusters is applied to Bz-(H$_2$O)$_6$ and Bz-(H$_2$O)$_7$ and compared with the RIDIR spectra. These clusters are the smallest water clusters in which three-dimensional H-bonded networks containing three-coordinate water molecules begin to be formed, and are therefore particularly susceptible to re-ordering or re-shaping in response to the presence of a benzene molecule. The spectrum of Bz-(H$_2$O)$_6$ is assigned to an inverted book structure while the major conformer of Bz-(H$_2$O)$_7$ is assigned to an $S_4$-derived inserted cubic structure in which the benzene occupies one corner of the cube. The local mode model is used to extract monomer Hamiltonians for individual water molecules, including stretch-bend Fermi resonance and intra-monomer couplings. The monomer Hamiltonians divide into sub-groups based on their local H-bonding architecture (DA, DDA, DAA) and the nature of their interaction with benzene.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

English

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http://hdl.handle.net/2142/79171

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