| 摘要 | 第1-7页 |
| Abstract | 第7-14页 |
| Abbreviations | 第14-16页 |
| Symbols | 第16-20页 |
| Chapter 1 Introduction | 第20-29页 |
| ·Electronic structure methods for large molecules | 第20-26页 |
| ·Brief review of molecular electronic structure methods | 第20-21页 |
| ·Theoretical strategies for large molecules | 第21-26页 |
| ·Host-guest systems | 第26-27页 |
| ·The aim of this work | 第27-29页 |
| Chapter 2 Molecular electronic structure methods | 第29-39页 |
| ·Born-Oppenheimier approximation | 第29-30页 |
| ·Hartree-Fock approximation | 第30-33页 |
| ·Density functional theory | 第33-35页 |
| ·Electron correlation methods | 第35-39页 |
| ·Many body perturbation theory | 第35-37页 |
| ·Coupled-cluster(CC)method | 第37-39页 |
| Chapter 3 Geometry optimizations and vibrational spectra of large molecules from a generalized energy-based fragmentation approach | 第39-63页 |
| ·Introduction | 第39-41页 |
| ·Methodology | 第41-47页 |
| ·Energy and energy derivatives | 第41-42页 |
| ·Geometry optimization | 第42-43页 |
| ·Vibrational frequencies and thermochemistry data calculation | 第43页 |
| ·Vibrational intensities | 第43-45页 |
| ·Computational procedures | 第45-47页 |
| ·Results and discussions | 第47-57页 |
| ·Geometry optimization | 第47-51页 |
| ·Vibrational frequencies and thermochemistry data | 第51-53页 |
| ·IR and Raman spectra | 第53-56页 |
| ·Computational timing | 第56-57页 |
| ·Conclusions | 第57-58页 |
| ·Appendix:Supplementary details for the GEBF implementations | 第58-63页 |
| ·Derivation of the GEBF energy gradient | 第58-60页 |
| ·Descriptions on the initial structures | 第60-63页 |
| Chapter 4 Understanding the accuracy of the generalized energy-based fragmentation approach at the Hartree-Fock level by multipole expansion analysis | 第63-76页 |
| ·Introduction | 第63-64页 |
| ·Methodology | 第64-71页 |
| ·HF and GEBF-HF total energies of a two-fragment molecule | 第64-67页 |
| ·The multipole expansion of the HF total energy | 第67-70页 |
| ·The approximate expression of the HF total energy | 第70-71页 |
| ·Numerical Calculations and Discussion | 第71-75页 |
| ·The influence of different inter-fragment separations | 第72-73页 |
| ·The influence of basis sets | 第73页 |
| ·The influence of charge types | 第73-75页 |
| ·Conclusions | 第75-76页 |
| Chapter 5 Understanding the influence of the guest-host interaction on the conformations of short peptides in the hydrophobic cavity: A computational study | 第76-96页 |
| ·Introduction | 第76-78页 |
| ·Computational Details | 第78-81页 |
| ·Lowest-energy conformations of short peptides in the gas phase | 第78页 |
| ·Docking of peptides into the host | 第78-80页 |
| ·The structures and energies of the inclusion complexes | 第80-81页 |
| ·Results and Discussion | 第81-93页 |
| ·Energies and structures of short peptides in the gas phase | 第82-86页 |
| ·Energies and structures of low-lying peptide-cage inclusion com-plexes | 第86-93页 |
| ·Concluding remarks | 第93-94页 |
| ·Appendix:Fitting of the Morse potential parameters | 第94-96页 |
| Bibliography | 第96-103页 |
| 攻读博士学位期间概况 | 第103-107页 |
| 致谢 | 第107-108页 |
