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[资源] 【Springer教科书】分子和固体中的磁相互作用

Magnetic Interactions in Molecules and Solids 分子和固体中的磁相互作用
Authors: Coen de Graaf, Ria Broer

这是一本硕士研究生的教科书。在一定难度水平上介绍了磁相互作用的基础理论。每章都附有习题。大量理论化学的推导使得全书理论性极强，读懂并不容易。
该书是图书系列 Theoretical Chemistry and Computational Modelling（理论化学与计算模拟）的第2卷

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目录
Basic Concepts　………………………………………………………　Pages 1-32
One Magnetic Center　………………………………………………　Pages 33-57
Two (or More) Magnetic Centers　………………………………　Pages 59-103
From Orbital Models to Accurate Predictions　………………　Pages 105-139
Towards a Quantitative Understanding　……………………　Pages 141-175

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Book Title: Magnetic Interactions in Molecules and Solids
Authors: Coen de Graaf, Ria Broer
Series Title: Theoretical Chemistry and Computational Modelling
Copyright: 2015
Publisher: Springer International Publishing
Copyright Holder: Springer International Publishing Switzerland
eBook ISBN: 978-3-319-22951-5
DOI: 10.1007/978-3-319-22951-5
Hardcover ISBN: 978-3-319-22950-8
Series ISSN: 2214-4714
Edition Number: 1
http://www.springer.com/us/book/9783319229508
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9783319229508.jpg

[ Last edited by morningbear on 2016-1-18 at 01:21 ]

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文件用Adobe Reader X 或以上版本是可以正常打开无密码的
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目录
1 Basic Concepts . 1
1.1 Slater Determinants and Slater–Condon Rules  1
1.2 Generation of Many Electron Spin Functions . 5
1.2.1 Many Electron Spin Functions by Projection  9
1.2.2 Spin Functions by Diagonalization . 10
1.2.3 Genealogical Approach  . 12
1.2.4 Final Remarks  . 20
1.3 Perturbation Theory 21
1.3.1 Rayleigh–Schrödinger Perturbation Theory  . 21
1.3.2 Møller–Plesset Perturbation Theory 25
1.3.3 Quasi-Degenerate Perturbation Theory  27
1.4 Effective Hamiltonian Theory . 28
Problems  . 31
References  32
2 One Magnetic Center  33
2.1 Atomic Magnetic Moments  . 33
2.2 The Eigenstates of Many-Electron Atoms . 34
2.3 Further Removal of the Degeneracy of the N-electron States 39
2.3.1 Zero Field Splitting  . 39
2.3.2 Splitting in an External Magnetic Field 43
2.3.3 Combining ZFS and the External Magnetic Field  . 52
Problems  . 54
References  57
3 Two (or More) Magnetic Centers . 59
3.1 Localized Versus Delocalized Description
of the Two-Electron/Two-Orbital Problem  . 59
3.2 Model Spin Hamiltonians for Isotropic Interactions  68
3.2.1 Heisenberg Hamiltonian 69
3.2.2 Ising Hamiltonian 74
3.2.3 Comparing the Heisenberg and Ising Hamiltonians 76
3.3 From Micro to Macro: The Bottom-Up Approach  . 77
3.3.1 Monte Carlo Simulations, Renormalization
Group Theory  . 81
3.4 Complex Interactions  . 87
3.4.1 Biquadratic Exchange 88
3.4.2 Four-Center Interactions 90
3.4.3 Anisotropic Exchange 95
Problems  . 101
References  102
4 From Orbital Models to Accurate Predictions 105
4.1 Qualitative Valence-Only Models  . 105
4.1.1 The Kahn–Briat Model . 105
4.1.2 The Hay–Thibeault–Hoffmann Model . 108
4.1.3 McConnell’s Model  . 110
4.2 Magnetostructural Correlations  . 113
4.3 Accurate Computational Models  120
4.3.1 The Reference Wave Function and Excited
Determinants 121
4.3.2 Difference Dedicated Configuration Interaction 123
4.3.3 Multireference Perturbation Theory 127
4.3.4 Spin Unrestricted Methods  131
4.3.5 Alternatives to the Broken Symmetry Approach  136
Problems  . 138
References  139
5 Towards a Quantitative Understanding . 141
5.1 Decomposition of the Magnetic Coupling . 141
5.1.1 Valence Mechanisms  142
5.1.2 Beyond the Valence Space  148
5.1.3 Decomposition with MRPT2 . 151
5.2 Mapping Back on a Valence-Only Model . 152
5.3 Analysis with Single Determinant Methods 157
5.4 Analysis of Complex Interactions  . 159
5.4.1 Decomposition of the Biquadratic Exchange  159
5.4.2 Decomposition of the Four-Center Interactions 166
5.4.3 Complex Interactions with Single
Determinant Approaches 168
Problems  . 174
References  175[ Last edited by morningbear on 2016-1-29 at 02:41 ]

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