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High Resolution Inter- and Intramolecular Spectroscopy of Hydrogen Bonded Clusters: Benchmark Tests of Theory

Published

Author(s)

David J. Nesbitt, S Davis, D T. Anderson

Abstract

The combination of i) cw tunable differences frequency generation, ii) shot noise limited absorption and iii) long path length slit supersonic expansions provides a powerfully general experimental tool for sub-Doppler near-IR spectroscopic study of hydrogen-bonded clusters under jet cooled conditions. The sensitivity of the method is sufficient to study not only the high frequency intramolecular modes, but also the low frequency intrermolecular modes associated with large amplitude vibrational motion of the hydrogen bond. In this paper, we describe efforts to map out all six inter-and intramolecular vibrations in HF-HF and DF-DF which represents the first complete characterization of all vibrational degrees of freedom for any hydrogen-bonded system. These data on HF-HF and DF-DF are used in conjunctin with exact 6D quantum calculations for nuclear motion to provide rigorous benchmark tests of ab initio and semiempirical potential surfaces for this prototypical hydrogen bonded species.
Proceedings Title
Recent Theoretical and Experimental Advances in Hydrogen Bonded Clusters, Advanced Study Institute | |Recent Theoretical and Experimental Advances in Hydrogen Bonded Clusters| Kluwer Academic
Volume
561
Conference Dates
June 1, 1997
Conference Location
Elounda, GR
Conference Title
NATO Advanced Study Institutes (ASI)

Keywords

(HF)<sub>2</sub>, hydrogen bonds, near-IR, predissociation, supersonic jet, tunneling

Citation

Nesbitt, D. , Davis, S. and Anderson, D. (2000), High Resolution Inter- and Intramolecular Spectroscopy of Hydrogen Bonded Clusters: Benchmark Tests of Theory, Recent Theoretical and Experimental Advances in Hydrogen Bonded Clusters, Advanced Study Institute | |Recent Theoretical and Experimental Advances in Hydrogen Bonded Clusters| Kluwer Academic, Elounda, GR (Accessed April 21, 2024)
Created January 1, 2000, Updated February 17, 2017