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Modeling and Analysis of Hydrogen Atoms

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Electron Density and Chemical Bonding I

Part of the book series: Structure and Bonding ((STRUCTURE,volume 146))

Abstract

Hydrogen atoms are elusive seen from the point of view of the X-ray crystallographer. But they are also extremely important, being involved in a wealth of intermolecular interactions and thereby defining the way molecules interact. Most experimental charge density studies are performed on compounds containing hydrogen, yet a commonly accepted strategy to deal with these elusive but so important atoms is only just about to surface. We review the efforts to determine a strategy for the modeling of hydrogen atoms, as well as a number of recent studies where the modeling of hydrogen atoms has had a major impact on the chemical conclusions drawn from analysis of the experimental charge densities.

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Abbreviations

ADP:

Anisotropic displacement parameter

BCP:

Bond critical point

DFT:

Density functional theory

HF:

Hartree–Fock

IAM:

Independent atom model

MSD:

Mean square displacement

PES:

Potential energy surface

SDS:

Scattering factor for hydrogen by Stewart, Davidson, and Simpson

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  1. Department of Chemistry, University of Copenhagen, Universitetsparken 5, DK-2100, Copenhagen Ø., Denmark

    Anders Østergaard Madsen

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Correspondence to Anders Østergaard Madsen .

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  1. Inst. Anorganische Chemie, Universität Göttingen, Tammannstr. 4, Göttingen, 37077, Germany

    Dietmar Stalke

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Madsen, A.Ø. (2012). Modeling and Analysis of Hydrogen Atoms. In: Stalke, D. (eds) Electron Density and Chemical Bonding I. Structure and Bonding, vol 146. Springer, Berlin, Heidelberg. https://doi.org/10.1007/430_2011_70

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