| Abstract | 第1-4页 |
| 摘要 | 第4-7页 |
| Chapter 1 | 第7页 |
| Theoretical Background | 第7-20页 |
| ·The Time-Dependent and Time-Independent Schrodinger Equations | 第7页 |
| ·Ab Initio Molecular Orbital Theory | 第7-11页 |
| ·The Hartree-Fock SCF Method | 第8页 |
| ·Basis Set | 第8-11页 |
| ·Density Functional Theory | 第11-13页 |
| ·Potential Energy Surfaces | 第13-14页 |
| ·Computational Transition Metal Chemistry | 第14-20页 |
| Chapter 2 Transition-metal sulfides | 第20-25页 |
| ·Introduce | 第20-21页 |
| ·General Bonding in Diatomic Transition-metal sulfides | 第21-22页 |
| ·The reactions of the Transition-metal sulfides with small molecule | 第22-25页 |
| Chapter 3 The Reactions of MS+ (M=Ti and V) with CO_2 | 第25-37页 |
| ·Theoretical study on the reaction of TiS+ with CO_2 | 第25-30页 |
| ·Theoretical study on the reaction of VS+ with CO_2 | 第30-35页 |
| ·Conclusion | 第35-37页 |
| Chapter 4 The Reactions of MS+ (M=Ti and V) with COS | 第37-56页 |
| ·Theoretical study on the reaction of TiS~+ with COS | 第37-45页 |
| ·Theoretical study on the reaction of VS~+ with COS | 第45-54页 |
| ·conclusion | 第54-56页 |
| Chapter 5 The Dehydrogenation Reactions of MS+ (M=V and Sc) with H_2S | 第56-67页 |
| ·Theoretical study on the dehydrogenation reaction of VS+ with H_2S | 第56-61页 |
| ·Theoretical study on the dehydrogenation reaction of ScS+ with H_2S | 第61-65页 |
| ·Conclusion | 第65-67页 |
| Conclusion | 第67-69页 |
| References | 第69-72页 |
| Appendix | 第72-73页 |
| 致谢 | 第73页 |
