Molecular Electromagnetism

Name: Molecular Electromagnetism | A Computational Chemistry Approach
Brand: OUP Oxford
Price: 113.59 EUR
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A Computational Chemistry Approach

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OUP Oxford (Verlag)

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Erschienen am 25. August 2011

321 Seiten

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Inhalt

Cover
Contents
1 Introduction
Part I: Quantum Mechanical Fundamentals
2 The Schrödinger Equation in the Presence of Fields
2.1 The Time-Dependent Schrödinger Equation
2.2 The Born-Oppenheimer Approximation
2.3 Electron Charge and Current Density
2.4 The Force due to Electromagnetic Fields
2.5 Minimal Coupling-Non-Relativistically
2.6 Minimal Coupling-Relativistically
2.7 Elimination of the Small Component
2.8 The Molecular Electronic Hamiltonian
2.9 Gauge Transformations
2.10 Further Reading
3 Perturbation Theory
3.1 The Hellmann-Feynman Theorem
3.2 Time-Independent Perturbation Theory
3.3 Time-Independent Response Theory
3.4 Second Derivatives of the Energy
3.5 Density Matrices
3.6 The Ehrenfest Theorem
3.7 The Off-Diagonal Hypervirial Theorem
3.8 The Interaction Picture
3.9 Time-Dependent Perturbation Theory
3.10 Transition Probabilities and Rates
3.11 Time-Dependent Response Theory
3.12 Matrix Representation of the Propagator
3.13 Pseudo-Perturbation Theory
3.14 Further Reading
Part II: Definition of Properties
4 Electric Properties
4.1 Electric Multipole Expansion
4.2 Potential Energy in an Electric Field
4.3 Quantum Mechanical Expressions for Electric Moments
4.4 Induced Electric Moments and Polarizabilities
4.5 Quantum Mechanical Expressions for Polarizabilities
4.6 Molecular Electric Fields and Field Gradients
4.7 Further Reading
5 Magnetic Properties
5.1 Magnetic Multipole Expansion
5.2 Potential Energy in a Magnetic Induction
5.3 Quantum Mechanical Expression for the Magnetic Moment
5.4 Induced Magnetic Moment, Magnetizability, and Nuclear Magnetic Shielding
5.5 Quantum Mechanical Expression for the Magnetizability
5.6 Molecular Magnetic Fields and ESR Parameters
5.7 Induced Magnetic Fields and NMR Parameters
5.8 Quantum Mechanical Expression for the NMR Parameters
5.9 Sum-over-States Expression for Diamagnetic Terms
5.10 The Gauge-Origin Problem
5.11 Further Reading
6 Properties Related to Nuclear Motion
6.1 Molecular Rotation as Source for Magnetic Moments
6.2 Quantum Mechanical Expression for the Rotational g Tensor
6.3 Rotational g Tensor and Electric Dipole Moment
6.4 Rotational g Tensor and Electric Quadrupole Moment
6.5 Molecular Rotation as Source for Magnetic Fields
6.6 Quantum Mechanical Expression for the Spin Rotation Tensor
6.7 Non-Adiabatic Rotational and Vibrational Reduced Masses
6.8 Partitioning of the g Factors
6.9 Further Reading
7 Frequency-Dependent and Spectral Properties
7.1 Time-Dependent Fields
7.2 Frequency-Dependent Polarizability
7.3 Optical Rotation
7.4 Electronic Excitation Energies and Transition Moments
7.5 Dipole Oscillator Strength Sums
7.6 van der Waals Coefficients
7.7 Further Reading
8 Vibrational Contributions to Molecular Properties
8.1 Sum-over-States Treatment
8.2 Clamped-Nucleus Treatment
8.3 Vibrational and Thermal Averaging
8.4 Further Reading
Part III: Computational Methods for the Calculation of Molecular Properties
9 Short Review of Electronic Structure Methods
9.1 Hartree-Fock Theory
9.2 Excited Determinants and Excitation Operators
9.3 Multiconfigurational Self-Consistent Field Method
9.4 Configuration Interaction
9.5 Møller-Plesset Perturbation Theory
9.6 Coupled Cluster Theory
9.7 The Hellmann-Feynman Theorem for Approximate Wavefunctions
9.8 Approximate Density Matrices
9.9 Further Reading
10 Approximations to Exact Perturbation and Response Theory Expressions
10.1 Ground-State Expectation Values
10.2 Sum-over-States Methods
10.3 Møller-Plesset Perturbation Theory Polarization Propagator
10.4 Multiconfigurational Polarization Propagator
10.5 Further Reading
11 Perturbation and Response Theory with Approximate Wavefunctions
11.1 Coupled and Time-Dependent Hartree-Fock
11.2 Multiconfigurational Linear Response Functions
11.3 Second-Order Polarization Propagator Approximation
11.4 Coupled Cluster Linear Response Functions
11.5 Further Reading
12 Derivative Methods
12.1 The Finite-Field Method
12.2 The Analytic Derivative Method
12.3 Time-Dependent Analytical Derivatives
12.4 Further Reading
13 Examples of Calculations and Practical Issues
13.1 Basis Sets for the Calculation of Molecular Properties
13.2 Reduced Linear Equations
13.3 Examples of Electron Correlation Effects
13.4 Examples of Vibrational Averaging Effects
13.5 Further Reading
Part IV: Appendices
Appendix A: Operators
A.1 Perturbation Operators
A.2 Other Electronic Operators
Appendix B: Definitions of Properties
Appendix C: Perturbation Theory Expressions for Properties
References
Index
A
B
C
D
E
F
G
H
I
J
L
M
N
O
P
Q
R
S
T
U
V
W
Z

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