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Volume 24. Equilibrium Structural Parameters

Published: 30th November 1999 Serial Editor: J R Durig
Preface to the series. Preface to Volume 24. Contributors to Volume 24. Contents of other Volumes. Molecular Structure Determination from Spectroscopic Data using Scaled Moments of Inertia (M.D. Harmony). Introduction. Review of Basics. Molecular Structure Methods. r0 and re structures. rs structures. rm structures. Miscellaneous methods. rрm structures. Equilibrium structures of polyatomic organic molecules. Some pivotal observations. rрm heavy-atom structures. rрm structures of hydrogen-containing molecules. rрm applications. Conclusion. Acknowledgments. References. Electron Diffraction: A Combination with Other Techniques (V.S. Mastryukov). Introduction. The Electron Diffraction Technique. Experimental equipment. Basic relations. Structure analysis. Combined Application of Experimental Techniques. Supersonic nozzle. Mass spectrometer. Laser. Techniques Incorporated in Structural Analysis. Vibrational spectroscopy. Rotational constants. Theoretical calculations. Liquid crystal NMR spectroscopy. Concluding Remarks and Acknowledgements. References. The Quest for the Equilibrium Structure of Molecules (P. Groner). Introduction. Theory and Methods. Vibration-rotation interactions. re stuctures. Traditional rs method. Least-squares methods. r0 and rs structures. rm structures and beyond. Corrections based on ab initio calculations. Other methods. Molecular Structures from Spectroscopy Since 1980. Introduction to tables 2-6. Selected examples. Conclusion. Acknowledgment. References. The Accuracy of Molecular Geometry Predictions by Quantum Chemical Methods (S. Bell). Introduction. Computational Methods. Presentation of Results. Small Molecules. Bond lengths. Bond angles. Hydrocarbons. C–C single bonds lengths in alkanes and alkyl moieties. C–C bonds adjacent to C=C, C≡C, oxygen and fluorine atoms. C=C double bonds lengths. C≡C triple bonds lengths. C–H bond lengths. Bond angles in hydrocarbons. Molecules Containing Nitrogen, Oxygen or Fluorine. CN, C–O and C–F bond lengths. C=O bond lengths and associated bond angles. Molecules with central oxygen atoms. Torsional Angles. Conclusions. Author index. Subject index.

Additional volumes


Volume 23. Molecular Approach to Solids

Published: 9th July 1998 Editor: J.R. Durig Author: A.N. Lazarev

Volume 22. Vibrational Intensities

Published: 22nd November 1996 Authors: B.S. Galabov T. Dudev

Volume 21. Optical Spectra and Lattice Dynamics of Molecular Crystals

Published: 17th October 1995 Editors: G.N. Zhizhin E.I. Mukhtarov