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Applications of quantum dynamics in chemistry

Author: Fabien Gatti; Benjamin Lasorne; Hans-Dieter Meyer; Andre Nauts
Publisher: Cham : Springer, 2017.
Series: Lecture notes in chemistry, 98.
Edition/Format:   eBook : Document : EnglishView all editions and formats
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  Read more...
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Genre/Form: Electronic books
Additional Physical Format: Print version:
Applications of quantum dynamics in chemistry.
Cham : Springer, 2017
(OCoLC)969829433
Material Type: Document, Internet resource
Document Type: Internet Resource, Computer File
All Authors / Contributors: Fabien Gatti; Benjamin Lasorne; Hans-Dieter Meyer; Andre Nauts
ISBN: 9783319539232 331953923X
OCLC Number: 1003309113
Description: 1 online resource
Contents: Foreword; Acknowledgements; Contents; 1 Introduction; References; Part I Concepts and Methods; 2 Quantum Mechanical Background; 2.1 General Principles; 2.1.1 Wavefunctions; 2.1.2 Superposition Principle; 2.1.3 Measurements of Physical Quantities; 2.1.4 Time Evolution Principle and Schrödinger Equation; 2.2 Observables and Correspondence Principle; 2.2.1 Observables Corresponding to Common Physical Quantities; 2.2.2 Angular Momentum Operators; References; 3 Molecular Hamiltonian Operators; 3.1 The Non-relativistic Coulomb Hamiltonian Operator. 3.2 Separation of the Electronic and Nuclear Motions3.2.1 General Overview; 3.2.2 The Adiabatic Electronic Basis Set; 3.2.3 The Born-Oppenheimer and Adiabatic Approximations; 3.2.4 Breakdown of the Born-Oppenheimer Approximation *; 3.2.5 The Off-Diagonal Hellmann-Feynman Theorem *; 3.2.6 The Electronic Basis Sets: An Overview; 3.3 Molecular Coordinates; 3.3.1 Separation of the Total Center of Mass and Internal Motions of the Molecular System *; 3.3.2 Nuclear Center of Mass Coordinates *; 3.3.3 Internal (Shape/Deformation) and Rotational Coordinates * 3.3.4 The Potential Energy Surface and the Nuclear Hamiltonian Operator3.4 Interaction with External Fields; 3.5 Illustration with the H2 Molecule; 3.5.1 Atomic Orbitals; 3.5.2 Molecular Orbitals; 3.5.3 Electronic Configurations; 3.5.4 Electronic Wavefunctions; 3.5.5 Potential Energy Surfaces; 3.5.6 Vibrational Eigenstates in the Electronic Ground State; 3.6 Complements to Chapter 3; 3.6.1 Example of Space-Fixed (SF) Coordinates *; 3.6.2 Example of Nuclear Space-Fixed (NSF) Coordinates *; 3.6.3 Chain Rule; References; 4 Vibronic Couplings; 4.1 Conical Intersections. 4.2 The Jahn-Teller Prototype *4.3 Diabatic Representations; 4.4 Diabatisation by Ansatz; References; 5 Choosing the Set of Coordinates for the Nuclei; 5.1 Normal Coordinates; 5.2 Examples of Valence and Jacobi Coordinates for Tri-atomic Systems; 5.3 Examples of Internal Coordinates for Tetra-atomic Systems; 5.4 Vector Parametrization of N-atom Molecular Systems; 5.5 Examples of BF Frames; References; 6 The Kinetic Energy Operator in Curvilinear Coordinates; 6.1 Classical Kinetic Energy; 6.1.1 Classical Lagrangian Kinetic Energy; 6.1.2 Classical Hamiltonian Kinetic Energy. 6.2 The Non Relativistic Quantum Kinetic Energy Operator6.2.1 General Expressions; 6.2.2 Change of Normalization Convention *; 6.2.3 Quasi-Momentum Operators; 6.3 Applications in Molecular Physics; 6.3.1 General Case; 6.3.2 Nuclear Angular Momentum; 6.4 Polyspherical Coordinates; 6.5 Examples; 6.6 The Problem of Singularities in the KEO *; 6.7 Complements to Chapter 6; 6.7.1 Chain Rule and Laplacian Operator; 6.7.2 Adjoint Operator i of the Momentum Operator i = --
i hbar qi; 6.7.3 Metric Tensor for Polar Coordinates; 6.7.4 Computation of the Laplacian Operator in Polar Coordinates; References.
Series Title: Lecture notes in chemistry, 98.
Responsibility: Fabien Gatti, Benjamin Lasorne, Hans-Dieter Meyer, Andr? Nauts.

Abstract:

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.  Read more...

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