Terahertz VRT Spectroscopy of the Water Hexamer-h12 Cage: Dramatic Libration-Induced Enhancement of Hydrogen Bond Tunneling Dynamics.
Accepted version
Peer-reviewed
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Repository DOI
Change log
Authors
Cole, William TS https://orcid.org/0000-0001-8320-8023
Yönder, Özlem
Sheikh, Akber A
Fellers, Raymond S
Viant, Mark R
Abstract
We report the assignment and analysis of 176 transitions belonging to a librational band of the (H2O)6 cage isomer near 525 cm-1(15 THz). From a fit of the transitions to an asymmetric top model, we observe both dramatic changes in the rotational constants relative to the ground state, indicating significant nonrigidity, and striking enhancement in the tunneling motions that break and reform the hydrogen bonds in the cluster. This is the fifth water cluster system to display such an enhancement in the 15 THz librational region, the details of which may help to elucidate the hydrogen bond dynamics occurring in bulk liquid water.
Description
Keywords
51 Physical Sciences, 34 Chemical Sciences, 3406 Physical Chemistry
Journal Title
J Phys Chem A
Conference Name
Journal ISSN
1089-5639
1520-5215
1520-5215
Volume Title
122
Publisher
American Chemical Society (ACS)
Publisher DOI
Sponsorship
Engineering and Physical Sciences Research Council (EP/N035003/1)