系统详尽地介绍了一种新的量子理论最弱受约束电子理论(WBE Theory)。阐明如何从逐级电离和全同粒子角度，将体系哈密顿算符划分成单电子哈密顿算符的两种等效方法；如何从给定的解析式，严格求解单电子薛定谔方程，得到能量和波函数的解析表达式；如何处理分子问题等。用大量示例展现该理论在物理学、化学、材料科学中的应用，以表明其准确性、简便性和普适性，并指出未来的研究方向和前景

国人首次提出并建立的一种新的量子理论，已用于原子性质的计算和指导配位聚合物的分子设计

The appearance of things is complicated, but the essence is simple. It has beenapproved by many scientific theorems, rules, principles and theories. The authoralways adheres to this idea in order to reach the essence of things during the construc-tion of Weakest Bound Electron Theory (WBE Theory)and the writing of thisbook.
The author introduced the idea of the weakest bound electron into theoreticalchemistry, and constructed the WBE theory based on the wave-particle duality. It notonly satisfies the requirements for the indistinguishability of identical particles andPauli Exclusion Principle, but also underlines the properties of single particle andprovides a theoretical basis for approximate separability between particles.
Hydrogen, one of the single-electron systems which are exactly soluble inquantum mechanics, has an electron which is the weakest bound electron in itssystem; therefore, it should be included in the theory.
It is very difficult to incorporate the wave-particle duality into the quantum theoryofelectron structures,and re-produce the properties and rules of atoms and molecules.This has been indicated by the establishment and development of all kinds of quantumtheories and methods. Although currently the WBE theory and applications are justa framework, there is no doubt that it not only has to include, expand and improvethe achievements from all available quantum theories and methods, but also makecommunications between different theories and methods based on wave-particleduality.
The author hopes that the WBE theory would bring new information and makecontributions for the development and application of quantum theory.
Thanks to the students in my laboratory. They not only give me the joy ofworking together, but also make contributions to the development and applicationof the theory. Thank the older generation of scientists and friends for their helpin my research. They are Mr. Ao-Qing Tang(唐敖庆，Academician of ChineseAcademy of Sciences), Mr. Guang-Xian Xu(徐光宪，Academician of ChineseAcademy of Sciences),Mr.Le-Min Li(黎乐民， Academician of Chinese Academy ofSciences),Prof. Ke-Min Yao(姚克敏，Zhejiang University), Prof.Xiang-Lin Zhang(张祥林，Central South University), Prof.Qian-Shu Li(李前树，Beijing University of Technology), Prof. Yao-Quan Chen(陈耀全， Chinese Academy of Sciences),Prof. Xiao-Yin Hong(洪啸吟，Tsinghua University), Prof.Han-Bao Feng (冯汉保，National Natural Science Foundation of China), Prof.Xiang-Lin Jin(金祥林，PekingUniversity), Prof.Jia-Ju Zhou(周家驹， Chinese Academy of Sciences) and Rui-ShuWang(王瑞书， Editor-in-chief of Jiangsu Phoenix Education Publishing House).Thank Ms. Zhe-Feng Gao(高哲峰) and other staffs from the University of Scienceand Technology of China Press for their effort to make this book publish. Finally, Iam deeply grateful to my parents, my wife You-Xian Xu(徐幼仙) and children fortheir love, support and assistance.
Hefei, China
Neng-Wu Zheng

郑能武：北京大学化学系本科毕业（学制六年）。中国科技大学理论化学和无机化学教授、博士生导师，享受国务院政府特殊津贴，执教41年。主要贡献有：首次提出新的量子理论（WBE Theory），发现元素电离能差分定律。出版中英文专著3部，合著、合译、合编教材和教学参考书5部，撰写科普书4部。在国内外学术期刊发表论文百余篇，其中，发在外刊上的论文（计73篇）全部被SCI收入。曾任中国科技大学应用化学系系主任、校学术委员会委员、校学位委员会委员。曾以教授身份应邀访问美国普渡（Purdue）大学。曾任Malaysian Journal Chemistry国际顾问委员会委员。

1 The Basics of Quantum Mechanics for the Weakest BoundElectron(WBE)Theory 1
11 The Wave-Particle Duality 1
12 The Uncertainty Principle 1
13 The Schrodinger Equation 3
14 Electron Spin and Spin Orbital [3,6-8]6
15 The Indistinguishability of Micro Identical Particles 9
16 Pauli Exclusion Principle and Periodic Table 10
17 One of the Approximation Methods in Quantum
MechanicsThe Variation Method 14
References 18
2 The Weakest Bound Electron Theory(1)21
21 The Concept of the Weakest Bound Electron 21
22 Ionization Process and Aufbau-Like Process is Reversible 23
23 The One-Electron Hamiltonian for the Weakest Bound Electron 26
231The Non-Relativistic One-Electron Hamiltonian for the Weakest Bound Electron 26
232 The Treatment of Magnetic Interaction Between Electrons 30
233 Relativistic Hamiltonian 31
24 The One-Electron Schrodinger Equation of the Weakest
Bound Electron 33
25 The Key Points of the WBE Theory 35
References 35
3 The Weakest Bound Electron Theory (2)37
31 Potential Function37
32 The Solution of the Radial Equation 39
321Spherical Harmonic 39
322 Generalized Laguerre Functions 42
323 Restore the Form of Hydrogen and Hydrogen-Like Atoms 47
324 The Definition and Properties of Generalized Laguerre Functions 48
325 The Proof of the Satisfaction of Hellmann-Feynman Theorem54
33 Matrix Element and Mean Value of Radial Operator rk 56
34 The Exact Solutions of Scattering States in WBEPM Theory 58
35 The Formula for the Calculation of Fine Structure 60
36 Calculation of Spin-Orbit Coupling Coefficient 61
37 Relation Between the WBEPM Theory and Slater-Type Orbitals 62
References 66
4 The Application of the WBE Theory 69
41 Ionization Energy [1-10] 69
411Introduction 69
412 Iso-spectrum-level Series and the Differential Law of Ionization Energy in the Series 76
413 Calculation of Ionization Energy 86
414 The Successive Ionization Energies of the 4f
Electrons for the Lanthanides [10]91
42 Energy Level [39-50] 96
421 Introduction 96
422 Formulae for Calculating Energy Levels 99
423 Methods for Parameter Characterization 101
424 Examples 107
43 Calculation of Oscillator Strength, Transition Probability and Radiative Lifetime [88-104]129
431Introduction129
432 Theory and Method for Calculation 131
433 Examples 135
44 Calculation of Total Electron Energy [1,159,160] 155
441 Calculation of Total Electron Energy of the SystemUsing Ionization Energy 157
442 Variational Treatment on the Energy of the He-Sequence Ground State with the WBEPTheory 158
443 Perturbation Treatment on the Energy
of the He-Sequence Ground State with the WBEPMTheory [160] 176
45 Electronegativity, Hard and Soft Acids and Bases, and the Molecular Design of Coordination Polymers 179
451 The Electronegativity Concept and Scale 179
452 The Nuclear Potential Scale of the Weakest Bound Electron [185,200] 180
453 The Hard-Soft-Acid-Base Concept and Scale 185
454 Molecular Design of Coordination Polymers 188
References 196
Representation Publications 207
Postscript 211
Index 213