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Computational strategies for spectroscopy : from small molecules to nano systems

作者: Vincenzo Barone, Dr.
出版商: Hoboken, N.J. : John Wiley & Sons, ©2012.
版本/格式:   電子書 : 文獻 : 英語所有版本和格式的總覽
資料庫:WorldCat
提要:
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  再讀一些...
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類型/形式: Electronic books
其他的實體格式: Print version:
Computational strategies for spectroscopy
Hoboken, N.J. : John Wiley & Sons, c2012
(DLC) 2010041044
(OCoLC)670211442
資料類型: 文獻, 網際網路資源
文件類型: 網路資源, 電腦資料
所有的作者/貢獻者: Vincenzo Barone, Dr.
ISBN: 9781118008706 1118008707
OCLC系統控制編碼: 764498836
描述: 1 online resource (xiii, 594 p.) : ill.
内容: Pt. 1. Electronic and spin states --
pt. 2A. Effects related to nuclear motions : time-independent models --
pt. 2B. Effects related to nuclear motions : time-dependent models. Introduction to Electron Paramagnetic Resonance / Marina Brustolon and Sabine Van Doorslaer --
Challenge of Optical Spectroscopies / Ermelinda M. S. Maçôas --
Quest for Accurate Models: Some Challenges From Gas-Phase Experiments on Medium-Size Molecules and Clusters / 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 / Roberto Improta --
2 Response Function Theory Computational Approaches to Linear and Nonlinear Optical Spectroscopy / Antonio Rizzo, Sonia Coriani, and Kenneth Ruud --
3 Computational X-Ray Spectroscopy / Vincenzo Carravetta and Hans Ågren --
4 Magnetic Resonance Spectroscopy: Singlet and Doublet Electronic States / Alfonso Pedone and Orlando Crescenzi --
5 Application of Computational Spectroscopy to Silicon Nanocrystals: Tight-Binding Approach / Fabio Trani --
PART IIA EFFECTS RELATED TO NUCLEAR MOTIONS: TIME-INDEPENDENT MODELS --
6 Computational Approach to Rotational Spectroscopy / Cristina Puzzarini --
7 Time-Independent Approach to Vibrational Spectroscopies / Chiara Cappelli and Malgorzata Biczysko --
8 Time-Independent Approaches to Simulate Electronic Spectra Lineshapes: From Small Molecules to Macrosystems / 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 / 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 / Alessandro Lami and Fabrizio Santoro --
11 Computational Spectroscopy by Classical Time-Dependent Approaches / Giuseppe Brancato and Nadia Rega --
12 Stochastic Methods for Magnetic Resonance Spectroscopies / Antonino Polimeno, Vincenzo Barone, and Jack H. Freed.
責任: edited by Vincenzo Barone.

摘要:

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.

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