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Computational Strategies for Spectroscopy
from Small Molecules to Nano Systems
Vincenzo Barone (Edited by), V Barone (Author)
9780470470176, Wiley
Hardback, published 23 December 2011
608 pages
24.4 x 16.5 x 3.6 cm, 1.016 kg
Computational spectroscopy is a rapidly evolving field that is becoming a versatile and widespread tool for the assignment of experimental spectra and their interpretation as related to chemical physical effects. This book is devoted to the most significant methodological contributions in the field, and to the computation of IR, UV-VIS, NMR and EPR spectral parameters with reference to the underlying vibronic and environmental effects. Each section starts with a chapter written by an experimental spectroscopist dealing with present challenges in the different fields; comprehensive coverage of conventional and advanced spectroscopic techniques is provided by means of dedicated chapters written by experts. Computational chemists, analytical chemists and spectroscopists, physicists, materials scientists, and graduate students will benefit from this thorough resource.
Contributors vii Preface xi Introduction to Electron Paramagnetic Resonance 1 Challenge of Optical Spectroscopies 11 Quest for Accurate Models: Some Challenges From Gas-Phase Experiments on Medium-Size Molecules and Clusters 25 Part I Electronic and Spin States 1 UV–Visible Absorption and Emission Energies in Condensed Phase by PCM/TD-DFT Methods 39 2 Response Function Theory Computational Approaches to Linear and Nonlinear Optical Spectroscopy 77 3 Computational X-Ray Spectroscopy 137 4 Magnetic Resonance Spectroscopy: Singlet and Doublet Electronic States 207 5 Application of Computational Spectroscopy to Silicon Nanocrystals: Tight-Binding Approach 249 Part IIA Effects Related to Nuclear Motions: Time-Independent Models 6 Computational Approach to Rotational Spectroscopy 263 7 Time-Independent Approach to Vibrational Spectroscopies 309 8 Time-Independent Approaches to Simulate Electronic Spectra Lineshapes: From Small Molecules to Macrosystems 361 Part IIB Effects Related to Nuclear Motions: Time-Dependent Models 9 Efficient Methods for Computation of Ultrafast Time- and Frequency-Resolved Spectroscopic Signals 447 10 Time-Dependent Approaches to Calculation of Steady-State Vibronic Spectra: From Fully Quantum to Classical Approaches 475 11 Computational Spectroscopy by Classical Time-Dependent Approaches 517 12 Stochastic Methods for Magnetic Resonance Spectroscopies 549 Index 583
Marina Brustolon and Sabine Van Doorslaer
Ermelinda M. S. Maçôas
Maurizio Becucci and Giangaetano Pietraperzia
Roberto Improta
Antonio Rizzo, Sonia Coriani, and Kenneth Ruud
Vincenzo Carravetta and Hans Ågren
Alfonso Pedone and Orlando Crescenzi
Fabio Trani
Cristina Puzzarini
Chiara Cappelli and Malgorzata Biczysko
Malgorzata Biczysko, Julien Bloino, Fabrizio Santoro, and Vincenzo Barone
Maxim F. Gelin, Wolfgang Domcke, and Dassia Egorova
Alessandro Lami and Fabrizio Santoro
Giuseppe Brancato and Nadia Rega
Antonino Polimeno, Vincenzo Barone, and Jack H. Freed
Subject Areas: Chemistry [PN]
