Chapter 1. Theoretical Background and Computational Methodology
1.1 QTAIM Background
1.2 Four Types of Critical Points within the QTAIM
1.3 Bond Property: Ellipticityε,H(rb),λ3σ
1.4 BPL and The bond-path curvature
1.5 The bond-path framework set B
1.6 The Response The p and q parameters define eigenvector-following paths with lengths H* and H
1.7Density Functional Theory
1.8 A Brief Introduction to Gaussian and AIMALL
Chapter 2.A Vector-Based Representation of the Chemical Bond for the Ground and Excited States of Fulvene
2.1 Introduction
2.2Theory and Methods
2.2.2The QTAIM bond-path properties;the eigenvector-following path lengths H,H*and the bond-path frameworkset B
2.3 Computational Details
2.4 Results and discussions
2.4.1 The excited state deactivation reaction through the both the planar and torsional CIs
2.4.2 QTAIM BCP and bond-path analysis of the deactivation reaction
2.5 Conclusions
Chapter 3. A Vector-Based Representation of the Chemical Bond for the Normal Modes of Benzene
3.1 Introduction
3.2 Methodology
3.3 Computational Details
3.4Results and Discussion
3.5 Conclusions
Chapter 4. The 3-D Bonding Morphology of the Infra-Red Active Normal Modes of Benzene
4.1 Introduction
4.2 Theory and Methods
4.2.2 The QTAIM bond-path properties; bond-path curvature, eigenvector-following path lengths H,H* and the bond-path framework set B
4.3. Computational Methods
Chapter 5. Conclusion and Further Work
5.1 Conclusion
5.2 Further Work
参考文献
SUPPORTING INFORMATION
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致谢
声明
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