Synopses & Reviews
Brings experimental data in alignment with sound theory in computational spectroscopyComputational 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. Edited by a well-known researcher in the field, Computational Strategies for Spectroscopy: From Small Molecules to Nano Systems closes the gap between published computational results and sound theory to help scientists make accurate predictions and model more effectively in any application.
This book responds to the fact that the development of sophisticated experimental techniques poses correspondingly stringent requirements on the quality of the models employed to interpret spectroscopic results, and on the accuracy of the underlying chemical-physical descriptions. In such a complex scenario, theoretical studies can be extremely helpful.
Making modern computational strategies easily accessible to non-specialists as well as specialists, Computational Strategies for Spectroscopy presents a thorough overview of modern computational strategies for rotational. vibrational, electronic, and resonance spectroscopies covering a large interval of the electromagnetic spectrum, ranging from radiofrequencies to soft X-rays. The two sections of the book are devoted to:
Transitions between electronic and spin states within a static framework
Time-independent and time-dependent approaches to nuclear motions, with special reference to rotational, vibrational, and electronic spectroscopies
Dedicated chapters written by experts in the field give the reader a complete picture of the various spectroscopies from the general theoretical background to current challenges in the different fields. The stereo-electronic, vibrational, vibronic, and environmental effects on the overall spectral phenomena are analyzed for molecular systems ranging from small molecules to nano systems. Examples clearly illustrate the advantages and limitations of specific computational methods and models.
Providing the reader with a broad overview of the available computational approaches and their applicability, this carefully assembled resource will prove invaluable to computational chemists, analytical chemists and spectroscopists, physicists, materials scientists, and graduate students alike.
Synopsis
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.
About the Author
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.
Table of Contents
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