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.
Table of Contents
Preface xiii
1 Interpretability Meets Accuracy in Computational Spectroscopy: The Virtual Multifrequency Spectrometer 1
Vincenzo Barone and Cristina Puzzarini
2 Excited State Dynamics in NTChem 43
Takehiro Yonehara, Noriyuki Minezawa, and Takahito Nakajima
3 Quantum Chemistry for Studying Electronic Spectroscopy and Dynamics of Complex Molecular Systems 79
Hyun Woo Kim, Kyungmin Kim, Soo Wan Park, and Young Min Rhee
4 Theoretical and Experimental Molecular Spectroscopy of the Far-Ultraviolet Region 119
Masahiro Ehara and Yusuke Morisawa
5 Weight Averaged Anharmonic Vibrational Calculations: Applications to Polypeptide, Lipid Bilayers, and Polymer Materials 147
Kiyoshi Yagi, Hiroki Otaki, Pai-Chi Li, Bo Thomsen, and Yuji Sugita
6 Chiral Recognition by Molecular Spectroscopy 171
Magdalena Pecul and Joanna Sadlej
7 Quantum Approach of IR Line Shapes of Carboxylic Acids Using the Linear Response Theory 199
Paul Blaise, Olivier Henri-Rousseau, and Adina Velcescu
8 Theoretical Calculations Are a Strong Tool in the Investigation of Strong Intramolecular Hydrogen Bonds 215
Poul Erik Hansen, Aneta Jezierska, Jarosław J. Panek, and Jens Spanget-Larsen
9 Spectral Simulation for Flexible Molecules in Solution with Quantum Chemical Calculations 253
Yukiteru Katsumoto
10 Combination Analysis of Matrix-Isolation Spectroscopy and DFT Calculation 279
Nobuyuki Akai
Contents to Volume 2
11 Role of Quantum Chemical Calculations in Elucidating Chemical Bond Orientation in Surface Spectroscopy 303
Dennis K. Hore
12 Dynamic and Static Quantum Mechanical Studies of Vibrational Spectra of Hydrogen-Bonded Crystals 327
Mateusz Z. Brela, Marek Boczar, Łukasz Boda, and Marek Janusz Wójcik
13 Quantum Mechanical Simulation of Near-Infrared Spectra: Applications in Physical and Analytical Chemistry 353
Krzysztof B. Be´c, Justyna Grabska, Christian W. Huck, and Yukihiro Ozaki
14 Local Modes of Vibration: The Effect of Low-Frequency Vibrations 389
Emil Vogt, Anne S. Hansen, and Henrik G. Kjaergaard
15 Intra- and Intermolecular Vibrations of Organic Semiconductors and Their Role in Charge Transport 425
Andrey Yu. Sosorev, Ivan Yu. Chernyshov, Dmitry Yu. Paraschuk, and Mikhail V. Vener
16 Effects of Non-covalent Interactions on Molecular and Polymer Individuality in Crystals Studied by THz Spectroscopy and Solid-State Density Functional Theory 459
Feng Zhang, Keisuke Tominaga, Michitoshi Hayashi, and Takashi Nishino
17 Calculation of Vibrational Resonance Raman Spectra of Molecules Using Quantum Chemistry Methods 497
Julien Guthmuller
18 Density Functional Theoretical Study on Surface-Enhanced Raman Spectroscopy of CH2/NH2 Wagging Modes in p-𝛑 Conjugated Molecules on Noble Metal Surfaces 537
De-Yin Wu, Yan-Li Chen, Yuan-Fei Wu, and Zhong-Qun Tian
19 Modeling Plasmonic Optical Properties Using Semiempirical Electronic Structure Calculations 575
Chelsea M. Mueller, Rebecca L.M. Gieseking, and George C. Schatz
Index 597
