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Bücher Wissen & Bildung Englische Bücher Naturwissenschaft, Medizin, Informatik, Technik Chemie Theoretische Chemie Applications of Quantum Dynamics in Chemistry
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Applications of Quantum Dynamics in Chemistry
Fabien Gatti, Benjamin Lasorne, Hans-Dieter Meyer, André Nauts (Broschiert, Englisch)
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Beschreibung
This book explains the usage and application of Molecular Quantum Dynamics, the methodology where both the electrons and the nuclei in a molecule are treated with quantum mechanical calculations. This volume of Lecture Notes in Chemistry addresses graduate students and postdocs in the field of theoretical chemistry, as well as postgraduate students, researchers and teachers from neighboring… fields, such as quantum physics, biochemistry, biophysics, or anyone else who is interested in this rising method in theoretical chemistry, and who wants to gain experience in the opportunities it can offer. It can also be useful for teachers interested in illustrative examples of time-dependent quantum mechanics as animations of realistic wave packets have been designed to assist in visualization. Assuming a basic knowledge about quantum mechanics, the authors link their explanations to recent experimental investigations where Molecular Quantum Dynamics proved successful and necessary for the understanding of the experimental results. Examples including reactive scattering, photochemistry, tunneling, femto- and attosecond chemistry and spectroscopy, cold chemistry or crossed-beam experiments illustrate the power of the method. The book restricts complicated formalism to the necessary and in a self-contained and clearly explained way, offering the reader an introduction to, and instructions for, practical exercises. Continuative explanation and math are optionally supplemented for the interested reader. The reader learns how to apply example simulations with the MCTDH program package (Multi Configuration Time Dependent Hartree calculations). Readers can thus obtain the tools to run their own simulations and apply them to their problems. Selected scripts and program code from the examples are made available as supplementary material. This book bridges the gap between the existing textbooks on fundamental theoretical chemistry and research monographs focusing on sophisticated applications. It is a must-read for everyone who wants to gain a sound understanding of Molecular Quantum Dynamics simulations and to obtain basic experience in running their own simulations. Dieses Produkt haben wir gerade leider nicht auf Lager.
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Technische Daten
Erscheinungsdatum
09.09.2018
Sprache
Englisch
EAN
9783319852775
Herausgeber
Springer International Publishing
Serien- oder Bandtitel
Lecture Notes in Chemistry
Sonderedition
Nein
Autor
Fabien Gatti, Benjamin Lasorne, Hans-Dieter Meyer, André Nauts
Seitenanzahl
429
Einbandart
Broschiert
Autorenporträt
Fabien Gatti (Montpellier, France) has a background in chemistry and theoretical quantum physics. He has experience in teaching the foundations of quantum mechanics to chemistry students at the bachelor level, advanced quantum mechanics and molecular quantum dynamics to physics and chemistry students at masters level. Gatti often organizes courses on molecular quantum dynamics in summer schools for PhD students, postdocs and researchers, including practical computer lab sessions, where the participants learn to run their own simulations with the Multi Configuration Time Dependent Hartree program package (MCTDH).
Schlagwörter
Chemistry in the Virtual Space, Femto- and Attosecond Chemistry and Spectroscopy, MCTDH, Molecular Dynamics Simulations, Molecular Quantum Dynamics, Multi Configuration Time Dependent Hartree (MCTDH), Multidimensional Quantum Dynamics, Quantum Coherence and Decoherence, Quantum Computing, Quantum Effects in Molecular Systems, Quantum Mechanical Treatment of the Nuclei, Time-dependent Quantum Mechanics, Tunneling Effects in Physics and Chemistry
Thema-Inhalt
PNRP - Quanten- und theoretische Chemie
PHQ - Quantenphysik (Quantenmechanik und Quantenfeldtheorie)
PNRA - Chemoinformatik
Höhe
235 mm
Breite
15.5 cm
Hersteller: Springer, Europaplatz 3, Heidelberg, Deutschland, 69115, ProductSafety@springernature.com, Springer Nature Customer Service Center GmbH
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