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: Ellipticity ε,H(rb),λ3σ
1.4 BPL and the Bond-Path Curvature
1.5 The Bond-Path Framework Set B
1.6 The Response p and q Parameters Define Eigenvector-Following Paths with Lengths H* and H
1.7 Density Functional Theory
1.8 The REKS Methodology
1.9 A Brief Introduction to Gaussian and AIMALL
Chapter 2. Consequences of Theory Level Choice Evaluated with New Tool and the Stress Tensor for a Dipeptide Conformer
2.1 Introduction
2.2Theory and Methods
2.2.1QTAIM topologies and stress tensor BCP descriptors
2.2.2Fractional versions of the helicity length
2.3 Computational Details
2.4 Results and Discussion
2.5 Conclusions
Chapter 3. A Vector-Based Representation of the Chemical Bond for the Substituted Torsion of Biphenyl
3.1 Introduction
3.2Theory and Methods
3.3 Computational Details
3.4Results and Discussions
3.5 Conclusions
Chapter 4. StressTensor Eigenvector Following with Next-Generation Quantum Theory of Atoms in Molecules
4.1 Introduction
4.2Theory and Methods
4.2.1The stress ellipticities εσH and εσ
4.2.2The tensor bond-path framework set BσH= {pσH,qσH,r} and Bσ={pσ,qσ,r}
4.2.3The stress tensor trajectory Tσ(s)
4.3 Computational Details
4.4Results and Discussion
4.4.1A QTAIM and stress tensor BCP analysis of ethene
4.4.2A QTAIM and stress tensor bond-path framework set analysis of ethene
4.6 Conclusions
Chapter 5. Conclusion and Further Work
5.1 Conclusion
5.2 Further Work
参考文献
SUPPORTING INFORMATION
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声明
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