Applications of Quantum Dynamics in Chemistry

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 theor...

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Bibliographic Details
Main Authors Gatti, Fabien (Author), Lasorne, Benjamin (Author), Meyer, Hans-Dieter (Author), Nauts, André (Author)
Corporate Author SpringerLink (Online service)
Format Electronic eBook
LanguageEnglish
Published Cham : Springer International Publishing : Imprint: Springer, 2017.
SeriesLecture Notes in Chemistry, 98
Subjects
Chemistry.
Chemoinformatics.
Chemometrics.
Chemistry, Physical and theoretical.
Quantum physics.
elektronické knihy
electronic books
Online AccessFull text
ISBN9783319539232
ISSN0342-4901 ;
DOI10.1007/978-3-319-53923-2
Physical Description1 online resource (XVI, 429 p. 110 illus.)

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Table of 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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