Molecular Spectroscopy, 2 Volume Set: A Quantum Chemistry ApproachYukihiro Ozaki, Marek Januz Wójcik, Jürgen Popp 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. |
Contents
Interpretability Meets Accuracy in Computational | 1 |
Spectral Simulation for Flexible Molecules in Solution with | 9 |
Excited State Dynamics in NTChem | 43 |
Quantum Chemistry for Studying Electronic Spectroscopy | 79 |
Theoretical and Experimental Molecular Spectroscopy of | 119 |
Chiral Recognition by Molecular Spectroscopy | 171 |
Quantum Approach of IR Line Shapes of Carboxylic Acids Using | 199 |
Theoretical Calculations Area Strong Tool in the Investigation | 215 |
Role of Quantum Chemical Calculations in Elucidating | 303 |
Dynamic and Static Quantum Mechanical Studies | 327 |
The Effect of LowFrequency | 389 |
Intra and Intermolecular Vibrations of Organic | 425 |
Effects of Noncovalent Interactions on Molecular and Polymer | 459 |
Calculation of Vibrational Resonance Raman Spectra | 497 |
Density Functional Theoretical Study on SurfaceEnhanced | 537 |
Modeling Plasmonic Optical Properties Using Semiempirical | 575 |
Spectral Simulation for Flexible Molecules in Solution with | 253 |
Combination Analysis of MatrixIsolation Spectroscopy | 279 |
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Common terms and phrases
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