Buch, Englisch, Band 98, 429 Seiten, Paperback, Format (B × H): 155 mm x 235 mm, Gewicht: 674 g
Reihe: Lecture Notes in Chemistry
Buch, Englisch, Band 98, 429 Seiten, Paperback, Format (B × H): 155 mm x 235 mm, Gewicht: 674 g
Reihe: Lecture Notes in Chemistry
ISBN: 978-3-319-85277-5
Verlag: Springer International Publishing
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.
Zielgruppe
Research
Autoren/Hrsg.
Fachgebiete
Weitere Infos & Material
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.