Theoretical Models of Chemical Bonding

1. Front Matter

   Pages I-X

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2. Nuclear Vibrations and Force Constants

   • James E. Boggs

   Pages 1-24

3. Some Aspects of the Quantumchemical Interpretation of Integrated Intensities of Infrared Absorption Bands

   • H. P. Figeys, P. Geerlings

   Pages 25-62

4. The Orbital Concept as a Foundation for Photoelectron Spectroscopy

   • S. P. McGlynn, K. Wittel, L. Klasinc

   Pages 63-97

5. The Equivalent Bond Orbital Model and the Interpretation of PE Spectra

   • Evi Honegger, Edgar Heilbronner

   Pages 99-151

6. Through-space and Through-bond Interactions as Mirrored in Photoelectron Spectra

   • Mirjana Eckert-Maksić

   Pages 153-198

7. Penning Ionization — The Outer Shape of Molecules

   • Koichi Ohno, Yoshiya Harada

   Pages 199-233

8. The Meaning and Distribution of Atomic Charges in Molecules

   • Karl Jug, Zvonimir B. Maksić

   Pages 235-288

9. Electron Spectroscopy for Chemical Analysis (ESCA) — Basic Features and their Model Description

   • Zvonimir B. Maksić

   Pages 289-338

10. Experimental Momentum-Space Chemistry by (e, 2e) Spectroscopy

    • K. T. Leung

    Pages 339-386

11. Theoretical Parameters of NMR Spectroscopy

    • Jozef Kowalewski, Aatto Laaksonen

    Pages 387-427

12. Theoretical Approaches to ESR Spectroscopy

    • David Feller, Ernest R. Davidson

    Pages 429-455

13. Rovibrational Averaging of Molecular Electronic Properties

    • Cynthia J. Jameson

    Pages 457-519

14. Properties of Molecules in Excited States

    • M. Klessinger, T. Pötter

    Pages 521-544

15. Semiclassical Interpretation of Intramolecular Interactions

    • J. Tomasi, G. Alagona, R. Bonaccorsi, C. Ghio, R. Cammi

    Pages 545-614

16. The Analysis of Potential Energy Surfaces in Terms of the Diabatic Surface Model

    • Fernando Bernardi, Massimo Olivucci, Michael A. Robb

    Pages 615-638

17. Back Matter

    Pages 639-640

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The renowned theoretical physicist Victor F. Weisskopf rightly pointed out that a real understanding of natural phenomena implies a clear distinction between the essential and the peripheral. Only when we reach such an understanding - that is to say ­ when we are able to separate the relevant from the irrelevant, will the phenomena no longer appear complex, but intelectually transparent. This statement, which is generally valid, reflects the very essence ofmodelling in the quantum theory of matter, on the molecular level in particular. Indeed, without theoretical models one would be swamped by too many details embodied in intricate accurate molecular wavefunctions. Further, physically justified simplificqtions enable studies of the otherwise intractable systems and/or phenomena. Finally, a lack of appropriate models would leave myriads of raw experimental data totally unrelated and incomprehensible. The present series ofbooks dwells on the most important models of chemical bonding and on the variety of its manifestations. In this volume the electronic structure and properties of molecules are considered in depth. Particular attention is focused on the nature of intramolecular interactions which in turn are revealed by various types ofmolecular spectroscopy. Emphasis is put on the conceptual and interpretive aspects of the theory in line with the general philosophy adopted in the series.

• Molekülphysik
• Theoretische Chemie
• chemistry
• spectroscopy
• theoretical chemistry

• Theoretical Chemistry Group, The “Rudjer Bošković” Institute, Zagreb, Croatia/Yugoslavia

  Zvonimir B. Maksić

• Faculty of Natural Sciences and Mathematics, University of Zagreb, Zagreb, Croatia/Yugoslavia

  Zvonimir B. Maksić

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