Computational Strategies for Spectroscopy

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