Accurate Structure Determination of Free Molecules
Accurate Structure Determination of Free Molecules
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.
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.
| ISBN | 978-3-030-60494-3 |
|---|---|
| Article number | 9783030604943 |
| Media type | Book |
| Copyright year | 2021 |
| Publisher | Springer, Berlin |
| Length | XVIII, 277 pages |
| Illustrations | XVIII, 277 p. 42 illus., 24 illus. in color. |
| Language | English |
