Computational Strategies for Spectroscopy : from Small Molecules to Nano Systems. için kapak resmi
Computational Strategies for Spectroscopy : from Small Molecules to Nano Systems.
Başlık:
Computational Strategies for Spectroscopy : from Small Molecules to Nano Systems.
Yazar:
Barone, Vincenzo.
ISBN:
9781118008706
Yazar Ek Girişi:
Basım Bilgisi:
1st ed.
Fiziksel Tanımlama:
1 online resource (610 pages)
İçerik:
Computational Strategies for Spectroscopy: From Small Molecules to Nano Systems -- CONTENTS -- Contributors -- Preface -- Introduction to Electron Paramagnetic Resonance -- Challenge of Optical Spectroscopies -- Quest for Accurate Models: Some Challenges From Gas-Phase Experiments on Medium-Size Molecules and Clusters -- PART I: ELECTRONIC AND SPIN STATES -- 1 UV-Visible Absorption and Emission Energies in Condensed Phase by PCM/TD-DFT Methods -- 2 Response Function Theory Computational Approaches to Linear and Nonlinear Optical Spectroscopy -- 3 Computational X-Ray Spectroscopy -- 4 Magnetic Resonance Spectroscopy: Singlet and Doublet Electronic States -- 5 Application of Computational Spectroscopy to Silicon Nanocrystals: Tight-Binding Approach -- PART IIA: EFFECTS RELATED TO NUCLEAR MOTIONS: TIME-INDEPENDENT MODELS -- 6 Computational Approach to Rotational Spectroscopy -- 7 Time-Independent Approach to Vibrational Spectroscopies -- 8 Time-Independent Approaches to Simulate Electronic Spectra Lineshapes: From Small Molecules to Macrosystems -- PART IIB: EFFECTS RELATED TO NUCLEAR MOTIONS: TIME-DEPENDENT MODELS -- 9 Efficient Methods for Computation of Ultrafast Time- and Frequency-Resolved Spectroscopic Signals -- 10 Time-Dependent Approaches to Calculation of Steady-State Vibronic Spectra: From Fully Quantum to Classical Approaches -- 11 Computational Spectroscopy by Classical Time-Dependent Approaches -- 12 Stochastic Methods for Magnetic Resonance Spectroscopies -- INDEX.
Özet:
Brings experimental data in alignment with sound theory in computational spectroscopy 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. 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.
Notlar:
Electronic reproduction. Ann Arbor, Michigan : ProQuest Ebook Central, 2017. Available via World Wide Web. Access may be limited to ProQuest Ebook Central affiliated libraries.
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