| 中文摘要 | 第3-21页 |
| ENGLISH ABSTRACT | 第21-22页 |
| Chapter 1. Theoretical Background and Computational Methodology | 第26-39页 |
| 1.1 QTAIM Background | 第26-28页 |
| 1.2 Four Types of Critical Points within the QTAIM | 第28-30页 |
| 1.3 Bond Property: Ellipticity ε,Metallicity ξ and H(r_b) | 第30-32页 |
| 1.4 Stiffness S and Stress Tensor S_σ | 第32页 |
| 1.5 The Response β and the Stress Tensor Response β_σ | 第32-35页 |
| 1.6 Density Functional Theory | 第35-36页 |
| 1.7 A Brief Introduction to Gaussian and AIMALL | 第36-39页 |
| Chapter 2. Insights into All-Metal [Sb_3Au_3Sb_3]~(3-) Sandwich Complexfrom a QTAIM and Stress Tensor Analysis | 第39-50页 |
| 2.1 Introduction | 第39页 |
| 2.2 Theory and Methods | 第39-41页 |
| 2.2.1 QTAIM eigenvalue and stress tensor BCP descriptors | 第39-40页 |
| 2.2.2 The consideration of relativistic corrections for heavy metalsusing the ZORA formulation of the Kinetic energy densityoperator | 第40-41页 |
| 2.3 Computational Details | 第41-42页 |
| 2.4 Results and Discussion | 第42-49页 |
| 2.4.1 The QTAIM and stress tensor properties of the [Sb_3Au_3Sb_3]~(3-)cluster without explicit relativistic corrections | 第43-46页 |
| 2.4.2 The QTAIM and stress tensor properties of the [Sb_3Au_3Sb_3]~(3-)cluster with explicit relativistic corrections | 第46-49页 |
| 2.5 Conclusions | 第49-50页 |
| Chapter 3. Investigation on axial C1-C2 BCP of fast and slow EP→ZM trajectories of F-NAIBP molecular motor | 第50-62页 |
| 3.1 Introduction | 第50-51页 |
| 3.2 Methodology | 第51页 |
| 3.3 Computational Details | 第51-54页 |
| 3.4 Results and Discussion | 第54-60页 |
| 3.5 Conclusions | 第60-62页 |
| Chapter 4. Investigation on closed-shell BCPs IntramolecularInteraction Dynamics Trajectories | 第62-74页 |
| 4.1 Introduction | 第62页 |
| 4.2 Theory and Methods | 第62-63页 |
| 4.3 Computational Details | 第63页 |
| 4.4 Results and discussions | 第63-72页 |
| 4.5 Conclusions | 第72-74页 |
| Chapter 5. Conclusion and Further Work | 第74-76页 |
| 5.1 Conclusion | 第74-75页 |
| 5.2 Further Work | 第75-76页 |
| References | 第76-85页 |
| SUPPORTING INFORMATION | 第85-105页 |
| 攻读硕士学位期间发表的论文 | 第105-106页 |
| ACKNOWLEDGEMENT | 第106-107页 |
