Molecular Spectroscopy: A Quantum Chemistry Approach

✍ Scribed by Yukihiro Ozaki (editor), Marek Januz Wojcik (editor), Jurgen Popp (editor)

• Publisher: Wiley-VCH Verlag GmbH
• Year: 2019
• Tongue: English
• Leaves: 623
• Category: Library

✦ Synopsis

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.

✦ Table of Contents

Cover
Molecular Spectroscopy:

A Quantum Chemistry Approach
© 2019
Contents to Volume 1
Contents to Volume 2
Preface
Volume 1
1 Interpretability Meets Accuracy in Computational
Spectroscopy: The Virtual Multifrequency Spectrometer
2 Excited State Dynamics in NTChem
3 Quantum Chemistry for Studying Electronic Spectroscopy
and Dynamics of Complex Molecular Systems
4 Theoretical and Experimental Molecular Spectroscopy
of the Far-Ultraviolet Region
5 Weight Averaged Anharmonic Vibrational Calculations:
Applications to Polypeptide, Lipid Bilayers, and Polymer
Materials
6 Chiral Recognition by Molecular Spectroscopy
7 Quantum Approach of IR Line Shapes of Carboxylic Acids
Using the Linear Response Theory
8 Theoretical Calculations Are a Strong Tool in the
Investigation of Strong Intramolecular Hydrogen Bonds
9 Spectral Simulation for Flexible Molecules in Solution with
Quantum Chemical Calculations
10 Combination Analysis ofMatrix-Isolation Spectroscopy and
DFT Calculation
Volume 2
11 Role of Quantum Chemical Calculations in Elucidating
Chemical Bond Orientation in Surface Spectroscopy
12 Dynamic and Static Quantum Mechanical Studies of
Vibrational Spectra of Hydrogen-Bonded Crystals
13 Quantum Mechanical Simulation of Near-Infrared Spectra:
Applications in Physical and Analytical Chemistry
14 Local Modes of Vibration: The Effect of Low-Frequency
Vibrations
15 Intra- and Intermolecular Vibrations of Organic
Semiconductors and Their Role in Charge Transport
16 Effects of Non-covalent Interactions on Molecular and
Polymer Individuality in Crystals Studied by THz
Spectroscopy and Solid-State Density Functional Theory
17 Calculation of Vibrational Resonance Raman Spectra
of Molecules Using Quantum Chemistry Methods
18 Density Functional Theoretical Study on Surface-Enhanced
Raman Spectroscopy of CH2/NH2 Wagging Modes in p–𝛑
ConjugatedMolecules on Noble Metal Surfaces
19 Modeling Plasmonic Optical Properties Using
Semiempirical Electronic Structure Calculations
Index