Molecular Spectroscopy, 2 Volume Set A Quantum Chemistry Approach

Yukihiro Ozaki, PhD, is Professor in the School of Science and Technology at Kwansei Gakuin University, Japan.

Marek Janusz Wójcik, PhD, is Professor of Chemistry at Jagiellonian University, Poland.

Jürgen Popp, PhD, is Chair for Physical Chemistry at the Institute of Physical Chemistry, Friedrich-Schiller University in Jena, Germany, and Scientific Director of the Leibniz Institute of Photonic Technology.

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

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