Theoretical Models of Chemical Bonding: Part 3: Molecular Spectroscopy, Electronic Structure and Intramolecular Interactions

ISBN-13: 9783642634932 / Angielski / Miękka / 2012 / 640 str.

Zvonimir B. Maksic; G. Alagona; F. Bernardi

Opis

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."

Spis treści

Nuclear Vibrations and Force Constants.- Some Aspects of the Quantumchemical Interpretation of Integrated Intensities of Infrared Absorption Bands.- The Orbital Concept as a Foundation for Photoelectron Spectroscopy.- The Equivalent Bond Orbital Model and the Interpretation of PE Spectra.- Through-space and Through-bond Interactions as Mirrored in Photoelectron Spectra.- Penning Ionization — The Outer Shape of Molecules.- The Meaning and Distribution of Atomic Charges in Molecules.- Electron Spectroscopy for Chemical Analysis (ESCA) — Basic Features and Their Model Description.- Experimental Momentum-Space Chemistry by (e, 2e) Spectroscopy.- Theoretical Parameters of NMR Spectroscopy.- Theoretical Approaches to ESR Spectroscopy.- Rovibrational Averaging of Molecular Electronic Properties.- Properties of Molecules in Excited States.- Semiclassical Interpretation of Intramolecular Interactions.- The Analysis of Potential Energy Surfaces in Terms of the Diabatic Surface Model.