Computational Strategies for Spectroscopy: from Small Molecules to Nano Systems

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