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The Resource Applications of Quantum Dynamics in Chemistry, by Fabien Gatti, Benjamin Lasorne, Hans-Dieter Meyer, André Nauts, (electronic resource)

Applications of Quantum Dynamics in Chemistry, by Fabien Gatti, Benjamin Lasorne, Hans-Dieter Meyer, André Nauts, (electronic resource)

Label
Applications of Quantum Dynamics in Chemistry
Title
Applications of Quantum Dynamics in Chemistry
Statement of responsibility
by Fabien Gatti, Benjamin Lasorne, Hans-Dieter Meyer, André Nauts
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Author
Subject
Language
eng
Summary
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
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0
Literary form
non fiction
Series statement
Lecture Notes in Chemistry,
Series volume
98
Applications of Quantum Dynamics in Chemistry, by Fabien Gatti, Benjamin Lasorne, Hans-Dieter Meyer, André Nauts, (electronic resource)
Label
Applications of Quantum Dynamics in Chemistry, by Fabien Gatti, Benjamin Lasorne, Hans-Dieter Meyer, André Nauts, (electronic resource)
Link
http://libproxy.rpi.edu/login?url=http://dx.doi.org/10.1007/978-3-319-53923-2
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Antecedent source
mixed
Carrier category
online resource
Carrier category code
cr
Carrier MARC source
rdacarrier
Color
not applicable
Content category
text
Content type code
txt
Content type MARC source
rdacontent
Contents
Part I Introduction -- Part II Concepts and Methods: Quantum effects -- Electronic states and potential energy operators -- The Choice of coordinates -- Kinetic energy operators -- Introduction to molecular symmetry -- Introduction to numerical methods and to MCTDH -- Part III Applications: Infrared spectroscopy -- Quantum control with laser pulses in the electronic ground state -- Photodissociation spectra -- Cross sections for reactive scattering -- Quantum control with laser pulses for electronically excited states -- Non-adiabatic photochemistry -- Optimal control and quantum computers -- Part IV Conclusion
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https://contentcafe2.btol.com/ContentCafe/Jacket.aspx?Return=1&Type=S&Value=9783319539232&userID=ebsco-test&password=ebsco-test
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{'f': 'http://opac.lib.rpi.edu/record=b4380229'}
Extent
XVI, 429 p. 110 illus.
File format
multiple file formats
Form of item
electronic
Isbn
9783319539232
Level of compression
uncompressed
Media category
computer
Media MARC source
rdamedia
Media type code
c
Other physical details
online resource.
Quality assurance targets
absent
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access
Specific material designation
remote

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