Table of Contents
Contributors vii
Preface xi
Introduction to Electron Paramagnetic Resonance 1Marina Brustolon and Sabine Van Doorslaer
Challenge of Optical Spectroscopies 11Ermelinda M. S. Maçôas
Quest for Accurate Models: Some Challenges From Gas-Phase Experiments on Medium-Size Molecules and Clusters 25Maurizio 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 39Roberto Improta
2 Response Function Theory Computational Approaches to Linear and Nonlinear Optical Spectroscopy 77Antonio Rizzo, Sonia Coriani, and Kenneth Ruud
3 Computational X-Ray Spectroscopy 137Vincenzo Carravetta and Hans Ågren
4 Magnetic Resonance Spectroscopy: Singlet and Doublet Electronic States 207Alfonso Pedone and Orlando Crescenzi
5 Application of Computational Spectroscopy to Silicon Nanocrystals: Tight-Binding Approach 249Fabio Trani
Part IIA Effects Related to Nuclear Motions: Time-Independent Models
6 Computational Approach to Rotational Spectroscopy 263Cristina Puzzarini
7 Time-Independent Approach to Vibrational Spectroscopies 309Chiara Cappelli and Malgorzata Biczysko
8 Time-Independent Approaches to Simulate Electronic Spectra Lineshapes: From Small Molecules to Macrosystems 361Malgorzata 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 447Maxim F. Gelin, Wolfgang Domcke, and Dassia Egorova
10 Time-Dependent Approaches to Calculation of Steady-State Vibronic Spectra: From Fully Quantum to Classical Approaches 475Alessandro Lami and Fabrizio Santoro
11 Computational Spectroscopy by Classical Time-Dependent Approaches 517Giuseppe Brancato and Nadia Rega
12 Stochastic Methods for Magnetic Resonance Spectroscopies 549Antonino Polimeno, Vincenzo Barone, and Jack H. Freed
Index 583