Applications of Quantum Dynamics in Chemistry

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)
Format: Electronic eBook
Language:English
Published: Cham : Springer International Publishing : Imprint: Springer, 2017.
Series:Lecture notes in chemistry ; 98.
Subjects:
Chemistry, Physical and theoretical.
Chemistry.
Cheminformatics.
Chemometrics.
Quantum theory.
Computer Applications in Chemistry.
Math. Applications in Chemistry.
Quantum Physics.
Theoretical and Computational Chemistry.
Online Access:Connect to this title online
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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