| 中文摘要 | 第1-6页 |
| ABSTRACT | 第6-15页 |
| CHAPTER 1 INTRODUCTION | 第15-31页 |
| ·CARBON CHAINS | 第15-22页 |
| ·The Existence of Carbon Chains | 第15-16页 |
| ·A Brief Introduction to Carbon Chains | 第16-22页 |
| ·THEORETICAL BACKGROUND | 第22-27页 |
| ·Density Functional Theory | 第22-24页 |
| ·Coupled Cluster Theory | 第24-25页 |
| ·CASSCF and CASPT2 Theory | 第25-26页 |
| ·Quantum-chemical Methods for the Excited States | 第26-27页 |
| REFERENCES | 第27-31页 |
| CHAPTER 2 THEORETICAL STUDIES ON THE STRUCTURES AND ELECTRONIC SPECTRA OF PROTONATED CARBON CHAINS C_NH~+(N=1-11) | 第31-64页 |
| ·INTRODUCTION | 第31-33页 |
| ·THE STRUCTURES AND ELECTRONIC SPECTRA OF EVEN-NUMBERED CARBON CHAINS C_(2N)H~+ (N=1-5) | 第33-48页 |
| ·Computational Details | 第33-34页 |
| ·Results and Discussion | 第34-46页 |
| ·Equilibrium geometries and stabilities | 第34-37页 |
| ·Vertical excitation energy in C_(2n)H | 第37-46页 |
| ·Vertical emission energy in C_(2n)H | 第46页 |
| ·Conclusions | 第46-48页 |
| ·THE STRUCTURES AND ELECTRONIC SPECTRA OF ODD-NUMBERED CARBON CHAINS C_(2N-1)H~+ (N=1-6) | 第48-59页 |
| ·Computational Details | 第48-49页 |
| ·Results and Discussion | 第49-57页 |
| ·Equilibrium geometries and stabilities | 第49-51页 |
| ·Vertical excitation energy in C_(2n-1)H~+ | 第51-57页 |
| ·Vertical emission energy in C_(2n-1)H~+ | 第57页 |
| ·Conclusions | 第57-59页 |
| ·SUMMARY OF CHAPTER 2 | 第59-60页 |
| REFERENCES | 第60-64页 |
| CHAPTER 3 THEORETICAL STUDIES ON THE STRUCTURES AND ELECTRONIC SPECTRA OF HETEROATOM-CONTAINING ISOELECTRONIC CARBON CHAINS C_NS AND C_NCL~+(N=1–10) | 第64-102页 |
| ·INTRODUCTION | 第64-67页 |
| ·THE STRUCTURES AND ELECTRONIC SPECTRA OF EVEN-NUMBERED CARBON CHAINS C_(2N)S AND C_(2N)CL~+ (N=1–5) | 第67-82页 |
| ·Computational Details | 第67-68页 |
| ·Results and Discussion | 第68-80页 |
| ·Structures and stabilities | 第68-74页 |
| ·Vertical excitation energy in C_(2n)S | 第74-76页 |
| ·Vertical excitation energy in C_(2n)Cl~+ | 第76-79页 |
| ·Effect of spin-orbit coupling on electronic excitation | 第79-80页 |
| ·Vertical emission energy in C_(2n)S and C_(2n)Cl~+ | 第80页 |
| ·Conclusions | 第80-82页 |
| ·THE STRUCTURES AND ELECTRONIC SPECTRA OF ODD-NUMBERED CARBON CHAINS C_(2N-1)S AND C_(2N-1)CL~+ (N=1–5) | 第82-97页 |
| ·Computational Details | 第82-83页 |
| ·Results and Discussion | 第83-95页 |
| ·Geometries and stabilities of the linear chains | 第83-87页 |
| ·Vertical excitation energies of singlet states | 第87-92页 |
| ·Vertical excitation energies of triplet states | 第92-94页 |
| ·Vertical emission energies of 2~1Σ~+ | 第94-95页 |
| ·Conclusions | 第95-97页 |
| ·SUMMARY OF CHAPTER 3 | 第97-98页 |
| REFERENCES | 第98-102页 |
| CHAPTER 4 THEORETICAL STUDIES ON THE STRUCTURES AND ELECTRONIC SPECTRA OF LINEAR HETEROATOM-CONTAINING VALENCE ISOELECTRONIC CARBON CHAIN ANIONS C_(2N)X~-(X=O, S, SE, N=1–5) | 第102-134页 |
| ·INTRODUCTION | 第102-105页 |
| ·THE STRUCURES AND ELECTRONIC SPECTRA OF CARBON CHAIN ANIONS C_(2N)O~- (N=1-5) | 第105-114页 |
| ·Computational Details | 第105页 |
| ·Results and Discussion | 第105-114页 |
| ·Structures and stability of the ground state | 第105-108页 |
| ·Vertical excitation energy in C_(2N)O~- (n=1–5) | 第108-112页 |
| ·Comparison of the vertical excitation energy | 第112页 |
| ·Vertical detachment energy in C_(2n)O~- (n=1–5) | 第112-114页 |
| ·THE STRUCTURES AND ELECTRONIC SPECTRA OF CARBON CHAIN ANIONS C_(2N)S~- (N=1-5) | 第114-122页 |
| ·Computational Details | 第114页 |
| ·Results and Discussion | 第114-122页 |
| ·Structures and stability of the ground state | 第114-117页 |
| ·Vertical excitation energy in C_(2n)S~- (n=1–5) | 第117-121页 |
| ·Comparison of the vertical excitation energy | 第121页 |
| ·Vertical detachment energy in C_(2n)S~- (n=1–5) | 第121-122页 |
| ·THE STRUCTURES AND ELECTRONIC SPECTRA OF CARBON CHAIN ANIONS C_(2N)SE~- (N=1-5) | 第122-130页 |
| ·Computational Details | 第122页 |
| ·Results and Discussion | 第122-130页 |
| ·Structures and stability of the ground state | 第122-125页 |
| ·Vertical excitation energy in C_(2n)Se~-(n=1–5) | 第125-128页 |
| ·Comparison of the vertical excitation energy | 第128-129页 |
| ·Vertical detachment energy in CSe(n=1–5) | 第129-130页 |
| ·SUMMARY OF CHAPTER 4 | 第130-131页 |
| REFERENCES | 第131-134页 |
| CHAPTER 5 THEORETICAL STUDIES ON THE STRUCTURES AND ELECTRONIC SPECTRA OF PHOSPHORUS-CONTAINING CARBON CHAINS PC_(2N)P (N=1–10) | 第134-152页 |
| ·INTRODUCTION | 第134-136页 |
| ·COMPUTATIONAL DETAILS | 第136-138页 |
| ·STRUCTURES AND STABILITY | 第138-141页 |
| ·Geometries of the Ground State | 第138-139页 |
| ·Geometries of the Excited States | 第139-141页 |
| ·VERTICAL TRANSITION ENERGIES | 第141-146页 |
| ·IONIZATION ENERGIES | 第146-149页 |
| REFERENCES | 第149-152页 |
| SUMMARY | 第152-154页 |
| ARTICLES PUBLISHED OR IN PRESS DURING POSTGRADUATE STUDY | 第154-156页 |
| ACKNOWLEDGEMENTS | 第156页 |
