Preface
Chapter 1 Introduction of Hydrogen Bond and Excited State Proton Transfer
1.1 Hydrogen Bond
1.2 Excited State Proton Transfer (ESPT)
References
Chapter 2 Theoretical Foundation of Computational Methods
2.1 Quantum Mechanics
2.2 Density Functional Theory
2.2.1 Brief Introduction of Density Functional Theory
2.2.2 Hohenberg-Kohn Theorem
2.2.3 Kohn-Sham Equation
2.2.4 Expression Form of Exchange Correlation Functional and Classification of Density Functionals
2.3 Time-dependent Density Functional Theory (TD-DFT)
2.3.1 Brief Introduction of TD-DFT
2.3.2 Runge-Gross Theorem
2.3.3 Linear-response TD-DFT
References
Chapter 3 ESIPT Mechanism of Phenylbenzimidazole Derivatized Fluorescent Sensor (L) in Different Solvents
3.1 Introduction
3.2 Computational Methods
3.3 Results and Discussions
3.3.1 Optimized Structures
3.3.2 Charge Distribution and Frontier Molecular Orbitals
3.3. 3 Potential Energy Curves
3.4 Conclusions
References
Chapter 4 ESIPT Mechanism of a Highly Selective Fluorescent Chemosensor Based on 2-hydroxyphenylthiazole
4.1 Introduction
4.2 Computational Methods
4.3 Results and Discussions
4.3.1 Geometric Structures and IR Spectra
4.3.2 Electronic Spectra and MOs
4.3.3 The Potential Energy Curves
4.4 Conclusions
References
Chapter 5 Analogy Study on ESIPT Reaction of 3BHC Sensor Between Polar DMF and Non-polar Toluene
5.1 Introduction
5.2 Computational Methods
5.3 Results and Discussions
5.3.1 Optimized Structures, Electronic Spectra and Frontier Molecular Orbitals
5.3.2 AIM Theory and Mulliken's Charge Analyses
5.3.3 Potential Energy Curves
5.4 Conclusions
References
Chapter 6 Competitive Excited State Dynamical Process of 2,2'- ( (1E, I'E)- ( ( 3,3 '-dimethyl-[- 1,1 '-biphenyl~ -4,4 '-diyl) -bis ( azanylylidene ) ) bis (methanylylidene) )-diphenol System
6.1 Introduction
6.2 Computational Methods
6.3 Results and Discussions
6.3.1 Structures
6.3.2 Frontier Molecular Orbitals and Charge Distributions
6.3.3 Potential Energy Surfaces
6.4 Conclusions
References
Chapter 7 Excited State Behaviour of Imide Compounds N-cyclohexyl- 3-hydroxyphthalimide and 3, 6-Dihydroxy-N-Cyclohexy- lphthalimide
7. 1 Introduction
7.2 Computational Methods
7.3 Results and Discussions
7.3.1 Optimized Structures and Electronic Spectra
7.3.2 Infrared Vibrational Spectral Shift and Frontier Molecular Orbitals
7.3.3 Potential Energy Surfaces and Transition State
7.4 Conclusions
References
Chapter 8 Excited-state Proton Transfer Behaviors of 3H-MC and P2H-CH
8.1 Introduction
8.2 Computational Methods
8.3 Results and Discussions
8.3.1 Structure Analyses
8.3.2 Analyses of Spectra and Frontier Molecular Orbitals (MOs)
8.3.3 Mechanism Study
8.4 Conclusions
References
Chapter 9 Excited State Intermolecular Proton Transfer Mechanisms of 2-phenylimidazo [-4, 5-b] pyridine in Methanol Solvent
9.1 Introduction
9.2 Computational Methods
9.3 Results and Discussions
9.3.1 Analyses of Structures
9.3.2 Electronic Spectra and Charge Redistribution
9.3.3 Mechanism Analyses
9.4 Conclusions
References
Chapter 10 Excited State Behavior of 2-(phenyl)imidazo [-4,5-e] pyridine in Methanol Soivent
10.1 Introduction
10.2 Computational Methods
10.3 Results and Discussions
10.3.1 Optimized Structures
10.3.2 Infrared Vibrational and Electronic Spectra
10.3.3 Frontier Molecular Orbitals
10.3.4 Potential Energy Curves
10.4 Conclusions
References
Chapter 11 Excited State Behavior of t-DMASIP-b Sensor
11.1 Introduction
11.2 Computational Methods
11.3 Results and Discussions
11.3.1 Optimized Structures
11.3.2 Infrared Vibrational and Electronic Spectra
11.3.3 Frontier Molecular Orbitals
11.3.4 Potential Energy Curves
11.4 Conclusions
References

杨大鹏著的《氢键和激发态质子转移研究(英文版)》介绍了作者在氢键调制激发态质子转移过程等方面所做的一些研究工作，包括分子内单氢键调制激发态单质子转移过程、分子内双氢键调制激发态单(双)质子转移过程以及分子间多氢键(氢键链)调制激发态多质子转移过程。通过监测形成氢键的官能团特征振动模式和扫描不同电子态势能曲线(曲面)等方法，揭示了分子内和分子间激发态质子转移过程都可由氢键在激发态加强引发。
本书对从事激发态过程研究的人员具有一定的参考价值。