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Vibrational and Rotational Transitions of Hydrogen Bonded Complexes from Theory and Experiment

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Book cover Comparison of Ab Initio Quantum Chemistry with Experiment for Small Molecules

Abstract

Exploiting the interface between spectroscopy and ab initio investigation can be of real benefit in understanding the subtle properties of hydrogen bonded complexes. However, what theory and experiment determine most directly are not precisely corresponding values, and so the differences are important in a detailed comparison. This point is considered here for certain of the primary questions that arise in studying weak complexes, such as bond strengths, equilibrium structures, vibrational frequencies and interconversions. Particular reference is made to the hydrogen fluoride dimer where ab initio calculations and experiment have been able to provide spectroscopic parameters to high accuracy.

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Authors and Affiliations

  1. Department of Chemistry, University of Illinois, Urbana, Illinois, 61801, USA

    Clifford E. Dykstra & James M. Lisy

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  1. Clifford E. Dykstra
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  2. James M. Lisy
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Editors and Affiliations

  1. Quantum Theory Project, University of Florida, USA

    Rodney J. Bartlett

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© 1985 D. Reidel Publishing Company

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Dykstra, C.E., Lisy, J.M. (1985). Vibrational and Rotational Transitions of Hydrogen Bonded Complexes from Theory and Experiment. In: Bartlett, R.J. (eds) Comparison of Ab Initio Quantum Chemistry with Experiment for Small Molecules. Springer, Dordrecht. https://doi.org/10.1007/978-94-009-5474-8_9

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  • DOI: https://doi.org/10.1007/978-94-009-5474-8_9

  • Publisher Name: Springer, Dordrecht

  • Print ISBN: 978-94-010-8917-3

  • Online ISBN: 978-94-009-5474-8

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