Molecular spectroscopy : a quantum chemistry approach

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Title:

Author:

Ozaki, Y. (Yukihiro), editor.

ISBN:

9783527814626

9783527814596

Physical Description:

1 online resource

Contents:

Interpretability Meets Accuracy in Computational Spectroscopy: The Virtual Multifrequency Spectrometer / Vincenzo Barone, Cristina Puzzarini -- Excited State Dynamics in NTChem / Takehiro Yonehara, Noriyuki Minezawa, Takahito Nakajima -- Quantum Chemistry for Studying Electronic Spectroscopy and Dynamics of Complex Molecular Systems / Hyun Woo Kim, Kyungmin Kim, Soo Wan Park, Young Min Rhee -- Theoretical and Experimental Molecular Spectroscopy of the Far-Ultraviolet Region / Masahiro Ehara, Yusuke Morisawa -- Weight Averaged Anharmonic Vibrational Calculations: Applications to Polypeptide, Lipid Bilayers, and Polymer Materials / Kiyoshi Yagi, Hiroki Otaki, Pai-Chi Li, Bo Thomsen, Yuji Sugita -- Chiral Recognition by Molecular Spectroscopy / Magdalena Pecul, Joanna Sadlej -- Quantum Approach of IR Line Shapes of Carboxylic Acids Using the Linear Response Theory / Paul Blaise, Olivier Henri-Rousseau, Adina Velcescu -- Theoretical Calculations Are a Strong Tool in the Investigation of Strong Intramolecular Hydrogen Bonds / Poul Erik Hansen, Aneta Jezierska, Jarosław J Panek, Jens Spanget-Larsen -- Spectral Simulation for Flexible Molecules in Solution with Quantum Chemical Calculations / Yukiteru Katsumoto -- Combination Analysis of Matrix-Isolation Spectroscopy and DFT Calculation / Nobuyuki Akai -- Role of Quantum Chemical Calculations in Elucidating Chemical Bond Orientation in Surface Spectroscopy / Dennis K Hore -- Dynamic and Static Quantum Mechanical Studies of Vibrational Spectra of Hydrogen-Bonded Crystals / Mateusz Z Brela, Marek Boczar, Łukasz Boda, Marek Janusz Wójcik -- Quantum Mechanical Simulation of Near-Infrared Spectra: Applications in Physical and Analytical Chemistry / Krzysztof B Beć, Justyna Grabska, Christian W Huck, Yukihiro Ozaki -- Local Modes of Vibration: The Effect of Low-Frequency Vibrations / Emil Vogt, Anne S Hansen, Henrik G Kjaergaard -- Intra- and Intermolecular Vibrations of Organic Semiconductors and Their Role in Charge Transport / Andrey Yu Sosorev, Ivan Yu Chernyshov, Dmitry Yu Paraschuk, Mikhail V Vener -- Effects of Non-covalent Interactions on Molecular and Polymer Individuality in Crystals Studied by THz Spectroscopy and Solid-State Density Functional Theory / Feng Zhang, Keisuke Tominaga, Michitoshi Hayashi, Takashi Nishino -- Calculation of Vibrational Resonance Raman Spectra of Molecules Using Quantum Chemistry Methods / Julien Guthmuller -- Density Functional Theoretical Study on Surface-Enhanced Raman Spectroscopy of CH2/NH2 Wagging Modes in p-[pi] Conjugated Molecules on Noble Metal Surfaces / De-Yin Wu, Yan-Li Chen, Yuan-Fei Wu, Zhong-Qun Tian -- Modeling Plasmonic Optical Properties Using Semiempirical Electronic Structure Calculations / Chelsea M Mueller, Rebecca LM Gieseking, George C Schatz.

Abstract:

Uniquely creates a strong bridge between molecular spectroscopy and quantum chemistry This two-volume book consists of many reviews reporting new applications of quantum chemistry to molecular spectroscopy (Raman, infrared, near-infrared, terahertz, far-ultraviolet, etc.). It contains brief introductions to quantum chemistry for spectroscopists, and to the recent progress on molecular spectroscopy for quantum chemists. Molecular Spectroscopy: A Quantum Chemistry Approach examines the recent progress made in the field of molecular spectroscopy; the state of the art of quantum chemistry for molecular spectroscopy; and more. It offers multiple chapters covering the application of quantum chemistry to: visible absorption and fluorescence, Raman spectroscopy, infrared spectroscopy, near-infrared spectroscopy, terahertz spectroscopy, and far-ultraviolet spectroscopy. It presents readers with hydrogen bonding studies by vibrational spectroscopy and quantum chemistry, as well as vibrational spectroscopy and quantum chemistry studies on both biological systems and nano science. The book also looks at vibrational anharmonicity and overtones, and nonlinear and time-resolved spectroscopy. -Comprehensively covers existing and recent applications of quantum chemistry to molecular spectroscopy -Introduces the quantum chemistry for the field of spectroscopy and the advancements being made on molecular spectroscopy for quantum chemistry -Edited by world leading experts who have long standing, extensive experience and international standing in the field Molecular Spectroscopy: A Quantum Chemistry Approach is an ideal book for analytical chemists, theoretical chemists, chemists, biochemists, materials scientists, biologists, and physicists interested in the subject.

Local Note:

John Wiley and Sons

Subject Term:

Molecular spectroscopy.

Spectrum Analysis

Spectroscopie moléculaire.

SCIENCE -- Chemistry -- Analytic.

Materials Science.

TECHNOLOGY & ENGINEERING.

Molecular spectroscopy

Genre:

Electronic books.