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-Phase Experiments 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 Condensed Phase by PCM/TD-DFT Methods 39
Roberto Improta
2 Response Function Theory Computational Approaches to Linear and 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 Doublet Electronic States 207
Alfonso Pedone and Orlando Crescenzi
5 Application of Computational Spectroscopy to Silicon Nanocrystals: Tight-Binding Approach 249
Fabio Trani
PART IIA EFFECTS RELATED TO NUCLEAR MOTIONS: TIME-INDEPENDENT MODELS
6 Computational Approach to Rotational Spectroscopy 263
Cristina Puzzarini
7 Time-Independent Approach to Vibrational Spectroscopies 309
Chiara Cappelli and Malgorzata Biczysko
8 Time-Independent Approaches to Simulate Electronic Spectra Lineshapes: From Small Molecules to Macrosystems 361
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 447
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 475
Alessandro Lami and Fabrizio Santoro
11 Computational Spectroscopy by Classical Time-Dependent Approaches 517
Giuseppe Brancato and Nadia Rega
12 Stochastic Methods for Magnetic Resonance Spectroscopies 549
Antonino Polimeno, Vincenzo Barone, and Jack H. Freed
INDEX 583
