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Interplay of Experiment and Theory in Determining Molecular Geometries B. Theoretical Methods

  • Chapter
Atomic Hypothesis and the Concept of Molecular Structure

Part of the book series: Theoretical Models of Chemical Bonding Part 1 ((TLB))

Abstract

The previous chapter (Chap. 6) was primarily concerned with experimental methods which can provide the highest presently possible absolute accuracy in the determination of molecular geometry parameters. In favorable cases, this may involve uncertainties of only a very few tenths of a picometer or tenths of a degree. As a parallel presentation, this chapter concerns theoretical methods that can hope to approach comparable absolute accuracy. The importance of accuracy at this level was stressed in Chap. 6. Structural information is used in chemistry as a probe of the small shifts of electron density that distinguish one molecule from closely related ones, and also to suggest interpretations for molecular individuality in properties and reactivity. Substituent effects and interactions between component parts of a molecule typically cause geometry alterations on the order of no more than a few picometers or degrees, so very high accuray is required if structural data, experimental or theoretical, are to provide the maximum chemically useful information.

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Author information

Authors and Affiliations

  1. Department of Chemistry, The University of Texas, Austin, Texas, 78712, USA

    James E. Boggs

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  1. James E. Boggs
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Editors and Affiliations

  1. Theoretical Chemistry Group, The “Rudjer Bošković” Institute, 41001, Zagreb, Bijenička, 54, Croatia/Yugoslavia

    Zvonimir B. Maksić

  2. Faculty of Natural Sciences and Mathematics, University of Zagreb, 41000, Zagreb, Marnhiev trg 19, Croatia/Yugoslavia

    Zvonimir B. Maksić

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© 1990 Springer-Verlag Berlin Heidelberg

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Boggs, J.E. (1990). Interplay of Experiment and Theory in Determining Molecular Geometries B. Theoretical Methods. In: Maksić, Z.B. (eds) Atomic Hypothesis and the Concept of Molecular Structure. Theoretical Models of Chemical Bonding Part 1. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-61279-4_6

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  • DOI: https://doi.org/10.1007/978-3-642-61279-4_6

  • Publisher Name: Springer, Berlin, Heidelberg

  • Print ISBN: 978-3-642-64775-8

  • Online ISBN: 978-3-642-61279-4

  • eBook Packages: Springer Book Archive

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