{"product_id":"computational-strategies-for-spectroscopy-isbn-9780470470176","title":"Computational Strategies for Spectroscopy","description":"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. \u003cp\u003eContributors vii\u003c\/p\u003e \u003cp\u003ePreface xi\u003c\/p\u003e \u003cp\u003eIntroduction to Electron Paramagnetic Resonance 1\u003cbr\u003e\u003ci\u003eMarina Brustolon and Sabine Van Doorslaer\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003eChallenge of Optical Spectroscopies 11\u003cbr\u003e\u003ci\u003eErmelinda M. S. Maçôas\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003eQuest for Accurate Models: Some Challenges From Gas-Phase Experiments on Medium-Size Molecules and Clusters 25\u003cbr\u003e\u003ci\u003eMaurizio Becucci and Giangaetano Pietraperzia\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e\u003cb\u003ePart I Electronic and Spin States\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e1 UV–Visible Absorption and Emission Energies in Condensed Phase by PCM\/TD-DFT Methods 39\u003cbr\u003e\u003ci\u003eRoberto Improta\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e2 Response Function Theory Computational Approaches to Linear and Nonlinear Optical Spectroscopy 77\u003cbr\u003e\u003ci\u003eAntonio Rizzo, Sonia Coriani, and Kenneth Ruud\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e3 Computational X-Ray Spectroscopy 137\u003cbr\u003e\u003ci\u003eVincenzo Carravetta and Hans Ågren\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e4 Magnetic Resonance Spectroscopy: Singlet and Doublet Electronic States 207\u003cbr\u003e\u003ci\u003eAlfonso Pedone and Orlando Crescenzi\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e5 Application of Computational Spectroscopy to Silicon Nanocrystals: Tight-Binding Approach 249\u003cbr\u003e\u003ci\u003eFabio Trani\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e\u003cb\u003ePart IIA Effects Related to Nuclear Motions: Time-Independent Models\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e6 Computational Approach to Rotational Spectroscopy 263\u003cbr\u003e\u003ci\u003eCristina Puzzarini\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e7 Time-Independent Approach to Vibrational Spectroscopies 309\u003cbr\u003e\u003ci\u003eChiara Cappelli and Malgorzata Biczysko\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e8 Time-Independent Approaches to Simulate Electronic Spectra Lineshapes: From Small Molecules to Macrosystems 361\u003cbr\u003e\u003ci\u003eMalgorzata Biczysko, Julien Bloino, Fabrizio Santoro, and Vincenzo Barone\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e\u003cb\u003ePart IIB Effects Related to Nuclear Motions: Time-Dependent Models\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e9 Efficient Methods for Computation of Ultrafast Time- and Frequency-Resolved Spectroscopic Signals 447\u003cbr\u003e\u003ci\u003eMaxim F. Gelin, Wolfgang Domcke, and Dassia Egorova\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e10 Time-Dependent Approaches to Calculation of Steady-State Vibronic Spectra: From Fully Quantum to Classical Approaches 475\u003cbr\u003e\u003ci\u003eAlessandro Lami and Fabrizio Santoro\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e11 Computational Spectroscopy by Classical Time-Dependent Approaches 517\u003cbr\u003e\u003ci\u003eGiuseppe Brancato and Nadia Rega\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e12 Stochastic Methods for Magnetic Resonance Spectroscopies 549\u003cbr\u003e\u003ci\u003eAntonino Polimeno, Vincenzo Barone, and Jack H. Freed\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003eIndex 583\u003c\/p\u003e  \u003cp\u003e\u003cb\u003eVINCENZO BARONE\u003c\/b\u003e 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.   \u003c\/p\u003e\u003cp\u003e\u003cb\u003eBrings experimental data in alignment with sound theory in computational spectroscopy\u003c\/b\u003e  \u003c\/p\u003e\u003cp\u003eComputational 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, \u003ci\u003eComputational Strategies for Spectroscopy: From Small Molecules to Nano Systems\u003c\/i\u003e closes the gap between published computational results and sound theory to help scientists make accurate predictions and model more effectively in any application. \u003c\/p\u003e\u003cp\u003eThis 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. \u003c\/p\u003e\u003cp\u003eMaking modern computational strategies easily accessible to non-specialists as well as specialists, \u003ci\u003eComputational Strategies for Spectroscopy\u003c\/i\u003e 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: \u003c\/p\u003e\u003cul\u003e \u003cli\u003eTransitions between electronic and spin states within a static framework\u003c\/li\u003e \u003cli\u003eTime-independent and time-dependent approaches to nuclear motions, with special reference to rotational, vibrational, and electronic spectroscopies\u003c\/li\u003e \u003c\/ul\u003e \u003cp\u003eDedicated 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. \u003c\/p\u003e\u003cp\u003eProviding 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.\u003c\/p\u003e","brand":"Wiley","offers":[{"title":"Default Title","offer_id":47988967571685,"sku":"NP9780470470176","price":162.95,"currency_code":"USD","in_stock":false}],"thumbnail_url":"\/\/cdn.shopify.com\/s\/files\/1\/1842\/7735\/files\/9780470470176.jpg?v=1761782246","url":"https:\/\/k12savings.com\/products\/computational-strategies-for-spectroscopy-isbn-9780470470176","provider":"K12savings","version":"1.0","type":"link"}