Principles and Practices of Molecular Properties : Theory, Modeling and Simulations.

Detalles Bibliográficos
Clasificación:Libro Electrónico
Autor principal: Norman, Patrick
Otros Autores: Rudd, Kenneth, Saue, Trond
Formato: Electrónico eBook
Idioma:Inglés
Publicado: Hoboken : John Wiley & Sons, Incorporated, 2008.
Temas:
Chemistry, Inorganic.
Chemistry, Organic.
Molecules > Models.
Chimie inorganique.
Chimie organique.
Molécules > Modèles.
inorganic chemistry.
organic chemistry.
Chemistry, Inorganic
Chemistry, Organic
Molecules > Models
Acceso en línea:Texto completo
Tabla de Contenidos:
  • Cover; Title Page; Copyright; Contents; Preface; Chapter 1 Introduction; Chapter 2 Quantum Mechanics; 2.1 Fundamentals; 2.1.1 Postulates of Quantum Mechanics; 2.1.2 Lagrangian and Hamiltonian Formalisms; 2.1.3 Wave Functions and Operators; 2.2 Time Evolution of Wave Functions; 2.3 Time Evolution of Expectation Values; 2.4 Variational Principle; Further Reading; Chapter 3 Particles and Fields; 3.1 Microscopic Maxwell's Equations; 3.1.1 General Considerations; 3.1.2 The Stationary Case; 3.1.3 The General Case; 3.1.4 Electromagnetic Potentials and Gauge Freedom.
  • 3.1.5 Electromagnetic Waves and Polarization3.1.6 Electrodynamics: Relativistic and Nonrelativistic Formulations; 3.2 Particles in Electromagnetic Fields; 3.2.1 The Classical Mechanical Hamiltonian; 3.2.2 The Quantumâ#x80;#x90;Mechanical Hamiltonian; 3.3 Electric and Magnetic Multipoles; 3.3.1 Multipolar Gauge; 3.3.2 Multipole Expansions; 3.3.3 The Electric Dipole Approximation and Beyond; 3.3.4 Origin Dependence of Electric and Magnetic Multipoles; 3.3.5 Electric Multipoles; 3.3.5.1 General Versus Traceless Forms; 3.3.5.2 What We Can Learn from Symmetry; 3.3.6 Magnetic Multipoles.
  • 3.3.7 Electric Dipole Radiation3.4 Macroscopic Maxwell's Equations; 3.4.1 Spatial Averaging; 3.4.2 Polarization and Magnetization; 3.4.3 Maxwell's Equations in Matter; 3.4.4 Constitutive Relations; 3.5 Linear Media; 3.5.1 Boundary Conditions; 3.5.2 Polarization in Linear Media; 3.5.3 Electromagnetic Waves in a Linear Medium; 3.5.4 Frequency Dependence of the Permittivity; 3.5.4.1 Kramersâ#x80;#x93;Kronig Relations; 3.5.4.2 Relaxation in the Debye Model; 3.5.4.3 Resonances in the Lorentz Model; 3.5.4.4 Refraction and Absorption; 3.5.5 Rotational Averages.
  • 3.5.6 A Note About Dimensions, Units, and MagnitudesFurther Reading; Chapter 4 Symmetry; 4.1 Fundamentals; 4.1.1 Symmetry Operations and Groups; 4.1.2 Group Representation; 4.2 Time Symmetries; 4.3 Spatial Symmetries; 4.3.1 Spatial Inversion; 4.3.2 Rotations; Further Reading; Chapter 5 Exactâ#x80;#x90;State Response Theory; 5.1 Responses in Twoâ#x80;#x90;Level System; 5.2 Molecular Electric Properties; 5.3 Referenceâ#x80;#x90;State Parameterizations; 5.4 Equations of Motion; 5.4.1 Time Evolution of Projection Amplitudes; 5.4.2 Time Evolution of Rotation Amplitudes; 5.5 Response Functions.
  • 5.5.1 Firstâ#x80;#x90;Order Properties5.5.2 Secondâ#x80;#x90;Order Properties; 5.5.3 Thirdâ#x80;#x90;Order Properties; 5.5.4 Fourthâ#x80;#x90;Order Properties; 5.5.5 Higherâ#x80;#x90;Order Properties; 5.6 Dispersion; 5.7 Oscillator Strength and Sum Rules; 5.8 Absorption; 5.9 Residue Analysis; 5.10 Relaxation; 5.10.1 Density Operator; 5.10.2 Liouville Equation; 5.10.3 Density Matrix from Perturbation Theory; 5.10.4 Linear Response Functions from the Density Matrix; 5.10.5 Nonlinear Response Functions from the Density Matrix; 5.10.6 Relaxation in Wave Function Theory; 5.10.7 Absorption Cross Section; 5.10.8 Einstein Coefficients.

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