The primary intent of this book is to present and analyze numerous examples of the current state of computational spectroscopy techniques for medium-to-large molecular systems in the gas phase as well as in more complex environments. Theoretical models get particular attention, and the central focus is on approaches that are readily accessible to non-specialists. The book includes an introduction to electron paramagnetic resonance and covers the challenge of optical spectroscopies and the search for accurate models. Sections address electronic and spin states and effects related to nuclear motions in time-independent and time-dependent models. While the text is technical, it is written in a direct manner to accommodate non-specialists. Extensive references and detailed illustrations are included. Editor Barone (Scuola Normale Superiore, Italy) and 27 contributors provided content. Annotation ©2012 Book News, Inc., Portland, OR (booknews.com)
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 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 UVVisible 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
VINCENZO BARONE is a Full Professor of Theoretical and Computational Chemistry at the Scuola Normale Superiore in Pisa. He is President of the Italian Chemical Society and a Fellow of the International Academy of Quantum Molecular Sciences. He is the author of nearly 500 publications in international journals, with more than 20,000 citations, and has given about 150 invited lectures in Italian and foreign institutions.
