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Recent Experimental and Computational Advances in Molecular Spectroscopy

  • Book
  • © 1993

Overview

Editors:
  1. R. Fausto

    1. Department of Chemistry, University of Coimbra, Coimbra, Portugal

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Part of the book series: Nato Science Series C: (ASIC, volume 406)

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Table of contents (23 chapters)

  1. Front Matter

    Pages i-xvi
    Download chapter PDF

  2. Protonation of Simple Unsaturated Organic Compounds in Their Electronic Ground and Low Lying Excited States

    • Imre G. Csizmadia
    Pages 1-9

  3. Application of the CI-Singles Method in Predicting the Energy, Properties, and Reactivity of Molecules in Their Excited States

    • James B. Foresman, H. Bernhard Schlegel
    Pages 11-26

  4. Molecular Structure from Rotational and Vibrational Transitions in Electronic Spectra

    • J. M. Hollas
    Pages 27-61

  5. From Qualitative to Quantitative Analyses of Circular Dichroism Spectra Using the Convex Constraint Algorithm

    • András Perczel
    Pages 63-77

  6. Potential Energy Surfaces and Vibrational Anharmonicity

    • I. M. Mills
    Pages 79-98

  7. Development of an Ab Initio Based Database of Vibrational Force Fields for Organic Molecules

    • P. Pulay, X. Zhou, G. Fogarasi
    Pages 99-111

  8. Computer-Aided Methods for the Resolution Enhancement of Spectral Data with Special Emphasis on Infrared Spectra

    • Henry H. Mantsch, Douglas J. Moffatt
    Pages 113-124

  9. Raman Spectroscopy: A Survey on Selected Topics

    • J. J. C. Teixeira-Dias
    Pages 125-129

  10. α,ß-Unsaturated Carboxylic Esters and Their Hydrogen Bond Complexes with Substituted Phenols: Vibrational Spectra-Structure Correlations

    • J. J. C. Teixeira-Dias, Rui Fausto
    Pages 131-134

  11. Solvent Effect on Vibrational Frequencies of Substituted Acetaldehydes

    • T. Varnali, V. Aviyente, B. Terryn, M. F. Ruiz-Lopez
    Pages 135-139

  12. Experimental and Ab Initio Quantum Mechanical Studies of the Vibrational Spectra of Isolated Pyrimidine Bases

    • Willis B. Person, Krystyna Szczepaniak, Marian Szczesniak, Janet E. Del Bene
    Pages 141-169

  13. Pressure-Tuning Vibrational Spectroscopy: Applications from Basic Molecular Spectroscopy to Human Cancer Research

    • Patrick T. T. Wong
    Pages 171-189

  14. Vibrational Spectroscopy of Polyconjugated Materials with Electrical and Non Linear Optical Properties

    • Giuseppe Zerbi
    Pages 191-206

  15. Surface Molecular Spectroscopy

    • A. M. Bradshaw
    Pages 207-228

  16. Neutron Molecular Spectroscopy

    • John Tomkinson
    Pages 229-249

  17. Recent Advances in Gas Electron Diffraction and Structural Studies by Join Quantum Mechanical and Experimental Procedures

    • Lothar Schäfer, John D. Ewbank
    Pages 251-255

  18. Principles of Multidimensional High-Resolution NMR

    • David L. Turner
    Pages 257-278

  19. NMR Structural Techniques in Biochemical and Bioinorganic Systems: Paramagnetic Shift and Relaxation Probes

    • Carlos F. G. C. Geraldes
    Pages 279-312

  20. The Physics of an Atom in a Molecule

    • R. F. W. Bader
    Pages 313-349
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Keywords

About this book

Both molecular spectroscopy and computational chemistry have witnessed rapid significant progresses in recent years. On the one hand, it is nowadays possible to compute, to quite a reasonable degree of accuracy, almost all fundamental spectroscopic properties for small molecular systems. The theoretical approach is now properly considered to be of fundamental importance in attaining a high degree of understanding of spectroscopic information. Moreover, it may be also a great help in designing and planning experiments. On the other hand, new and very powerful experimental techniques have been developed.
This book combines an advanced teaching standpoint with an emphasis on the interplay between theoretical and experimental molecular spectroscopy. It covers a wide range of topics (such as molecular dynamics and reactivity, conformational analysis, hydrogen bonding and solvent effects, spectroscopy of excited states, complex spectra interpretation and simulation, software development and biochemical applications of molecular spectroscopy) and considers a large variety of molecular spectroscopic techniques, either from an experimental or from a theoretical perspective.
(short text)
This book combines an advanced teaching standpoint with an emphasis on the interplay between theoretical and experimental molecular spectroscopy. It covers a wide range of topics (such as molecular dynamics and reactivity, conformational analysis, hydrogen bonding and solvent effects, spectroscopy of excited states, complex spectra interpretation and simulation, software development and biochemical applications of molecular spectroscopy) and considers a large variety of molecular spectroscopic techniques either from an experimental or from a theoretical perspective.

Editors and Affiliations

  • Department of Chemistry, University of Coimbra, Coimbra, Portugal

    R. Fausto

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