Recent Experimental and Computational Advances in Molecular Spectroscopy

✍ Scribed by Imre G. Csizmadia (auth.), R. Fausto (eds.)

• Publisher: Springer Netherlands
• Year: 1993
• Tongue: English
• Leaves: 457
• Series: NATO ASI Series 406
• Edition: 1
• Category: Library

✦ Synopsis

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.

✦ Table of Contents

Front Matter....Pages i-xvi
Protonation of Simple Unsaturated Organic Compounds in Their Electronic Ground and Low Lying Excited States....Pages 1-9
Application of the CI-Singles Method in Predicting the Energy, Properties, and Reactivity of Molecules in Their Excited States....Pages 11-26
Molecular Structure from Rotational and Vibrational Transitions in Electronic Spectra....Pages 27-61
From Qualitative to Quantitative Analyses of Circular Dichroism Spectra Using the Convex Constraint Algorithm....Pages 63-77
Potential Energy Surfaces and Vibrational Anharmonicity....Pages 79-98
Development of an Ab Initio Based Database of Vibrational Force Fields for Organic Molecules....Pages 99-111
Computer-Aided Methods for the Resolution Enhancement of Spectral Data with Special Emphasis on Infrared Spectra....Pages 113-124
Raman Spectroscopy: A Survey on Selected Topics....Pages 125-129
α,ß-Unsaturated Carboxylic Esters and Their Hydrogen Bond Complexes with Substituted Phenols: Vibrational Spectra-Structure Correlations....Pages 131-134
Solvent Effect on Vibrational Frequencies of Substituted Acetaldehydes....Pages 135-139
Experimental and Ab Initio Quantum Mechanical Studies of the Vibrational Spectra of Isolated Pyrimidine Bases....Pages 141-169
Pressure-Tuning Vibrational Spectroscopy: Applications from Basic Molecular Spectroscopy to Human Cancer Research....Pages 171-189
Vibrational Spectroscopy of Polyconjugated Materials with Electrical and Non Linear Optical Properties....Pages 191-206
Surface Molecular Spectroscopy....Pages 207-228
Neutron Molecular Spectroscopy....Pages 229-249
Recent Advances in Gas Electron Diffraction and Structural Studies by Join Quantum Mechanical and Experimental Procedures....Pages 251-255
Principles of Multidimensional High-Resolution NMR....Pages 257-278
NMR Structural Techniques in Biochemical and Bioinorganic Systems: Paramagnetic Shift and Relaxation Probes....Pages 279-312
The Physics of an Atom in a Molecule....Pages 313-349
Frontier Orbital Theory and Chemical Reactivity: The Utility of Spectroscopy and Molecular Orbital Calculations....Pages 351-367
Semiempirical Molecular Orbital Theory: Facts, Myths and Legends....Pages 369-380
The Consistent Force Field: Development of Potential Energy Functions for Conformational Analysis....Pages 381-419
Experimental and Computational Projects on Molecular Spectroscopy....Pages 421-429
Back Matter....Pages 431-454

✦ Subjects

Physical Chemistry;Theoretical and Computational Chemistry;Atomic, Molecular, Optical and Plasma Physics;Computer Applications in Chemistry