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|Additional Physical Format:||Print version:
Computational strategies for spectroscopy
Hoboken, N.J. : John Wiley & Sons, c2012
|Material Type:||Document, Internet resource|
|Document Type:||Internet Resource, Computer File|
|All Authors / Contributors:||
Vincenzo Barone, Dr.
|Description:||1 online resource (xiii, 594 p.) : ill.|
|Contents:||Pt. 1. Electronic and spin states --
pt. 2A. Effects related to nuclear motions : time-independent models --
pt. 2B. Effects related to nuclear motions : time-dependent models. Introduction to Electron Paramagnetic Resonance / Marina Brustolon and Sabine Van Doorslaer --
Challenge of Optical Spectroscopies / Ermelinda M. S. Maçôas --
Quest for Accurate Models: Some Challenges From Gas-Phase Experiments on Medium-Size Molecules and Clusters / Maurizio Becucci and Giangaetano Pietraperzia --
PART I ELECTRONIC AND SPIN STATES --
1 UV-Visible Absorption and Emission Energies in Condensed Phase by PCM/TD-DFT Methods / Roberto Improta --
2 Response Function Theory Computational Approaches to Linear and Nonlinear Optical Spectroscopy / Antonio Rizzo, Sonia Coriani, and Kenneth Ruud --
3 Computational X-Ray Spectroscopy / Vincenzo Carravetta and Hans Ågren --
4 Magnetic Resonance Spectroscopy: Singlet and Doublet Electronic States / Alfonso Pedone and Orlando Crescenzi --
5 Application of Computational Spectroscopy to Silicon Nanocrystals: Tight-Binding Approach / Fabio Trani --
PART IIA EFFECTS RELATED TO NUCLEAR MOTIONS: TIME-INDEPENDENT MODELS --
6 Computational Approach to Rotational Spectroscopy / Cristina Puzzarini --
7 Time-Independent Approach to Vibrational Spectroscopies / Chiara Cappelli and Malgorzata Biczysko --
8 Time-Independent Approaches to Simulate Electronic Spectra Lineshapes: From Small Molecules to Macrosystems / Malgorzata Biczysko, Julien Bloino, Fabrizio Santoro, and Vincenzo Barone --
PART IIB EFFECTS RELATED TO NUCLEAR MOTIONS: TIME-DEPENDENT MODELS --
9 Efficient Methods for Computation of Ultrafast Time- and Frequency-Resolved Spectroscopic Signals / Maxim F. Gelin, Wolfgang Domcke, and Dassia Egorova --
10 Time-Dependent Approaches to Calculation of Steady-State Vibronic Spectra: From Fully Quantum to Classical Approaches / Alessandro Lami and Fabrizio Santoro --
11 Computational Spectroscopy by Classical Time-Dependent Approaches / Giuseppe Brancato and Nadia Rega --
12 Stochastic Methods for Magnetic Resonance Spectroscopies / Antonino Polimeno, Vincenzo Barone, and Jack H. Freed.
|Responsibility:||edited by Vincenzo Barone.|
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.
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