Barone Computational Strategies for Spectroscopy

from Small Molecules to Nano Systems
1. Auflage 2011
ISBN: 978-1-118-00870-6
Verlag: John Wiley & Sons
Format: PDF
Kopierschutz: Adobe DRM (»Systemvoraussetzungen)

E-Book, Englisch, 608 Seiten, E-Book

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.

Autoren/Hrsg.

Barone, Vincenzo

Inhaltsverzeichnis

Contributors vii
Preface xi
Introduction to Electron Paramagnetic Resonance 1
Marina Brustolon and Sabine Van Doorslaer
Challenge of Optical Spectroscopies 11
Ermelinda M. S. Maçôas
Quest for Accurate Models: Some Challenges From Gas-PhaseExperiments on Medium-Size Molecules and Clusters 25
Maurizio Becucci and Giangaetano Pietraperzia
PART I ELECTRONIC AND SPIN STATES
1 UV-Visible Absorption and Emission Energies in CondensedPhase by PCM/TD-DFT Methods 39
Roberto Improta
2 Response Function Theory Computational Approaches to Linearand Nonlinear Optical Spectroscopy 77
Antonio Rizzo, Sonia Coriani, and Kenneth Ruud
3 Computational X-Ray Spectroscopy 137
Vincenzo Carravetta and Hans Ågren
4 Magnetic Resonance Spectroscopy: Singlet and DoubletElectronic States 207
Alfonso Pedone and Orlando Crescenzi
5 Application of Computational Spectroscopy to SiliconNanocrystals: Tight-Binding Approach 249
Fabio Trani
PART IIA EFFECTS RELATED TO NUCLEAR MOTIONS: TIME-INDEPENDENTMODELS
6 Computational Approach to Rotational Spectroscopy 263
Cristina Puzzarini
7 Time-Independent Approach to Vibrational Spectroscopies309
Chiara Cappelli and Malgorzata Biczysko
8 Time-Independent Approaches to Simulate Electronic SpectraLineshapes: From Small Molecules to Macrosystems 361
Malgorzata Biczysko, Julien Bloino, Fabrizio Santoro, andVincenzo Barone
PART IIB EFFECTS RELATED TO NUCLEAR MOTIONS: TIME-DEPENDENTMODELS
9 Efficient Methods for Computation of Ultrafast Time- andFrequency-Resolved Spectroscopic Signals 447
Maxim F. Gelin, Wolfgang Domcke, and Dassia Egorova
10 Time-Dependent Approaches to Calculation of Steady-StateVibronic Spectra: From Fully Quantum to Classical Approaches475
Alessandro Lami and Fabrizio Santoro
11 Computational Spectroscopy by Classical Time-DependentApproaches 517
Giuseppe Brancato and Nadia Rega
12 Stochastic Methods for Magnetic Resonance Spectroscopies549
Antonino Polimeno, Vincenzo Barone, and Jack H. Freed
INDEX 583

Über Autor(innen)

Vincenzo Barone is a Full Professor of Theoretical and Computational Chemistry at the Scuola Normale Superiore in Pisa. He is President of the Italian Chemical Society and a Fellow of the International Academy of Quantum Molecular Sciences. He is the author of nearly 500 publications in international journals, with more than 20,000 citations, and has given about 150 invited lectures in Italian and foreign institutions.