Accurate Structure Determination of Free Molecules - Vogt, Natalja

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Résumé :
This book presents a detailed look at experimental and computational techniques for accurate structure determination of free molecules. The most fundamental property of a molecule is its structure ? it is a prerequisite for determining and understanding most other important properties of molecules. The determination of accurate structures is hampered by a myriad of factors, subjecting the collected data to non-negligible systematic errors. This book explains the origin of these errors and how to mitigate and even avoid them altogether. It features a detailed comparison of the different experimental and computation methods, explaining their interplay and the advantages of their combined use. Armed with this information, the reader will be able to choose the appropriate methods to determine ? to a great degree of accuracy ? the relevant molecular structure.

Biographie:
Natalja Vogt received her Ph.D. in physical chemistry on the topic Electron diffraction study of the first-row transition metal difluorides from the Ivanovo University of Chemical Technology (now Russia) in 1986 in Prof. G. V. Girichev's group. In 1989, she received also her diploma in physics from Ivanovo State University, afterwards carrying out postdoctoral research at the Hungarian Academy of Sciences in Budapest in Prof. Istvan Hargittai's group from 1989 to 1990. As of 1991, she has been working in the Section of Chemical Information Systems (former Spectra and Structure Documentation) at the University of Ulm, Germany, and, since 2009, is employed there as a Senior Scientist. She is one of the establishers of the MOGADOC database for the structure of free molecules. In 2012, she prepared her habilitation thesis in physical chemistry at the Lomonosov Moscow State University on the topic Determination of equilibrium structures of biomolecules. Since 2013, she is also Professor in the Chemistry Department at the Lomonosov Moscow State University. Between 1993 and 2014, she was a co-editor and/or co-author of the Landolt-B?rnstein volumes Structure Data of Free Polyatomic Molecules (Group II: Molecules and Radicals...

Sommaire:

Introduction.- Computational methods.- Diatomic molecules.- Rotation of the polyatomic molecule.- The vibrations of polyatomic molecule.- Equilibrium structures from spectroscopy.- Molecular structures from gas-phase electron diffraction.- Models of chemical bonding and empirical methods.- Least-squares method.- Databases with information on molecular structure.