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.

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 viiPreface xiIntroduction to Electron Paramagnetic Resonance 1Marina Brustolon and Sabine Van DoorslaerChallenge of Optical Spectroscopies 11Ermelinda M. S. MaçôasQuest for Accurate Models: Some Challenges From Gas-Phase Experiments on Medium-Size Molecules and Clusters 25Maurizio Becucci and Giangaetano PietraperziaPart I Electronic and Spin States1 UV-Visible Absorption and Emission Energies in Condensed Phase by PCM/TD-DFT Methods 39Roberto Improta2 Response Function Theory Computational Approaches to Linear and Nonlinear Optical Spectroscopy 77Antonio Rizzo, Sonia Coriani, and Kenneth Ruud3 Computational X-Ray Spectroscopy 137Vincenzo Carravetta and Hans Ågren4 Magnetic Resonance Spectroscopy: Singlet and Doublet Electronic States 207Alfonso Pedone and Orlando Crescenzi5 Application of Computational Spectroscopy to Silicon Nanocrystals: Tight-Binding Approach 249Fabio TraniPart IIA Effects Related to Nuclear Motions: Time-Independent Models6 Computational Approach to Rotational Spectroscopy 263Cristina Puzzarini7 Time-Independent Approach to Vibrational Spectroscopies 309Chiara Cappelli and Malgorzata Biczysko8 Time-Independent Approaches to Simulate Electronic Spectra Lineshapes: From Small Molecules to Macrosystems 361Malgorzata Biczysko, Julien Bloino, Fabrizio Santoro, and Vincenzo BaronePart IIB Effects Related to Nuclear Motions: Time-Dependent Models9 Efficient Methods for Computation of Ultrafast Time- and Frequency-Resolved Spectroscopic Signals 447Maxim F. Gelin, Wolfgang Domcke, and Dassia Egorova10 Time-Dependent Approaches to Calculation of Steady-State Vibronic Spectra: From Fully Quantum to Classical Approaches 475Alessandro Lami and Fabrizio Santoro11 Computational Spectroscopy by Classical Time-Dependent Approaches 517Giuseppe Brancato and Nadia Rega12 Stochastic Methods for Magnetic Resonance Spectroscopies 549Antonino Polimeno, Vincenzo Barone, and Jack H. FreedIndex 583