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: e-Book
Language:English
Published: Cham : Springer International Publishing : 2017.
Imprint: Springer,
Edition:1st ed. 2017.
Series:Lecture Notes in Chemistry, 98
Subjects:
Chemistry, Physical and theoretical.
Quantum physics.
Chemistry > Data processing.
Chemometrics.
Theoretical Chemistry.
Quantum Physics.
Computational Chemistry.
Mathematical Applications in Chemistry.
Online Access:Full-text access
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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