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Recent Experimental and Computational Advances in Molecular Spectroscopy : NATO Science Series C: - Rui Fausto

Recent Experimental and Computational Advances in Molecular Spectroscopy

NATO Science Series C:

By: Rui Fausto (Editor)

Hardcover Published: 31st July 1993
ISBN: 9780792323884
Number Of Pages: 454

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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.

Proceedings of the NATO Advanced Study Institute on Molecular Spectroscopy
Preface
Protonation of simple unsaturated organic compounds in their electronic ground and low lying excited states
Application of the CI-singles method in predicting the energy, properties, and reactivity of molecules in their excited states
Molecular structure from rotational and vibrational transitions in electronic spectra
From qualitative to quantitative analyses of circular dichroism spectra using the convex constraint algorithm
Potential energy surfaces and vibrational anharmonicity
Development of an ab initio based database of vibrational force fields for organic molecules
Computer-aided methods for the resolution enhancement of spectral data with special emphasis on infrared spectra
Raman spectroscopy: a survey on selected topics
alpha,beta-unsaturated caroxylic esters and their hydrogen bond complexes with substituted phenols: vibrational spectra-structure correlations
Solvent effect on vibrational frequencies of substituted acetaldehydes
Experimental ab initio quantum mechanical studies of the vibrational spectra of isolated pyrimidine bases
Pressure-tuning vibrational spectroscopy: applications from basic molecular spectroscopy to human cancer research
P.T.T. Wong
Vibrational spectroscopy of polyconjugated materials with electrical and nonlinear optical properties
Surface molecular spectroscopy
Neutron molecular spectroscopy
Recent advances in gas electron diffraction and structural studies by joint quantum mechanical and experimental procedures
Principles of multidimensional high-resolution NMR
NMR structural techniques in biochemical and bioinorganic systems: paramagnetic shift and relaxation probes
The physics of an atom in a molecule
Frontier orbital theory and chemical reactivity: the utility of spectroscopy and molecular orbital claculations
gbreve;etir
kan Semiempirical molecular orbital theory: facts, myths and legends
The consistent force field: development of potential energy functions for conformational analysis
Experimental and computational projects on molecular spectroscopy
Author Index
Subject Index
Table of Contents provided by Publisher. All Rights Reserved.

ISBN: 9780792323884
ISBN-10: 0792323882
Series: NATO Science Series C:
Audience: General
Format: Hardcover
Language: English
Number Of Pages: 454
Published: 31st July 1993
Publisher: SPRINGER VERLAG GMBH
Country of Publication: NL
Dimensions (cm): 23.39 x 15.6  x 2.69
Weight (kg): 0.84

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