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The Structure, Symmetry, and Properties of Non-Rigid Molecules

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Structure and Dynamics of Non-Rigid Molecular Systems

Part of the book series: Topics in Molecular Organization and Engineering ((MOOE,volume 12))

Abstract

Problems of molecular structure and a description of molecular properties of non-rigid (floppy) molecules are considered from the multiminima point of view. It is shown that polyatomic molecules can have many global minima on the potential energy surface and that the number of these global minima can be computed as the ratio of the order of the full permutation-inversion group, by the order of the symmetry point group of the molecule in its equilibrium configuration. The importance of non-rigid models for the description of structure, spectra and other molecular properties are demonstrated on the basis of the results of high quality ab initio calculations, the dynamic calculations of the ro-vibrational spectra, and experimental spectroscopic measurements at high resolution. Molecular species with large amplitude motions between formally chemically bonded atoms (e.g. LiCN, LiBH4, C2H3 +, ArH3 + and others) have been considered as examples.

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  1. Institute of Chemical Physics, Russian Academy of Sciences, Kosygin str. 4, Moscow, V-334, Russia

    Alexander I. Boldyrev

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  1. Alexander I. Boldyrev
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  1. CSIC, Madrid, Spain

    Yves G. Smeyers

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Boldyrev, A.I. (1995). The Structure, Symmetry, and Properties of Non-Rigid Molecules. In: Smeyers, Y.G. (eds) Structure and Dynamics of Non-Rigid Molecular Systems. Topics in Molecular Organization and Engineering, vol 12. Springer, Dordrecht. https://doi.org/10.1007/978-94-011-1066-2_1

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  • DOI: https://doi.org/10.1007/978-94-011-1066-2_1

  • Publisher Name: Springer, Dordrecht

  • Print ISBN: 978-94-010-4464-6

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