Equilibrium Structural Parameters

James R. Durig (Eds.)9780444504043, 0444504044

The current volume in the series, Vibrational Spectra and Structure, is a single topic volume on gas phase structural parameters. The title of the volume, Equilibrium Structural Parameters , covers the two most common techniques for obtaining gas phase structural parameters: microwave spectroscopy and the electron diffraction technique. Since the quantum chemical method provides equilibrium geometries, the volume is an attempt to provide a connection between the experimental and theoretical parameters. The book provides a review on molecular structure determinations from spectroscopic data using scaled moments of inertia. The limited number of molecules for which equilibrium parameters have been obtained and the requirement of a large number of microwave data needed to obtain the equilibrium structural parameters is noted. Electron diffraction technique is reviewed, along with a description of how this can incorporate structural information from microwave spectroscopy, vibrational spectroscopy, or theoretical calculations to improve the determination of the structural parameters by electron diffraction studies. Also discussed are the theory and methods of microwave spectroscopy, describing in some detail ro and rs structures as well as rm structures and corrections based on ab initio calculations. The accuracy of the molecular geometry predictions by quantum chemical methods is considered in some detail with data presented in graphic rather than tabular form. This makes it possible to readily note the difference in the parameters predicted at the various levels of quantum mechanical calculations. The four authors have provided a coherent description of the various structural parameters obtained experimentally along with treatments needed to extract equilibrium bond distances and angles.

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Table of contents :
Content:
Editorial board
Page ii

Preface to the series
Page v
James R. Durig

Preface to volume 24
Page vii
James R. Durig

Contributors to volume 24
Page ix

Contents of other volumes
Pages xv-xxi

Chapter 1 Molecular structure determination from spectroscopic data using scaled moments of inertia Original Research Article
Pages 1-83
Marlin D. Harmony

Chapter 2 Electron diffraction: A combination with other techniques Original Research Article
Pages 85-163
Vladimir S. Mastryukov

Chapter 3 The quest for the equilibrium structure of molecules Original Research Article
Pages 165-252
Peter Groner

Chapter 4 The accuracy of molecular geometry predictions by quantum chemical methods Original Research Article
Pages 253-353
Stephen Bell

Author index
Pages 355-390

Subject index
Pages 391-409