Ab initio study of the structures, energetics and reactions of some chemical systems.

• Other Authors: Li, Chi-Lun.
• Format: Others
• Language: English; Chinese
• Published: 2002
• Subjects: Molecular orbitals; Gaussian basis sets (Quantum mechanics); Quantum chemistry
• Online Access: http://library.cuhk.edu.hk/record=b5896030; http://repository.lib.cuhk.edu.hk/en/item/cuhk-324015

Li Chi-Lun. === Thesis (M.Phil.)--Chinese University of Hong Kong, 2002. === Includes bibliographical references. === Abstracts in English and Chinese. === Abstract --- p.i === Acknowledgements --- p.iii === Table of Contents --- p.iv === Chapter Chapter 1 --- Introduction --- p.1 === Chapter 1.1 --- Remark on the Location of Transition Structures --- p.1 === Chapter 1.2 --- Scope of the Thesis --- p.1 === Chapter 1.3 --- References --- p.2 === Chapter Chapter 2 --- "A Gaussian-3 Study on the Photodissociation of Phenylacetylene and Formation of 1,3,5-Hexatriyne" --- p.5 === Chapter 2.1 --- Introduction --- p.6 === Chapter 2.2 --- Computational Method --- p.7 === Chapter 2.3 --- Results and Discussion --- p.8 === Chapter 2.3.1 --- Phenylacetylene → Acetylene + Benzyne --- p.8 === Chapter 2.3.2 --- "Phenylacetylene → Acetylene + (Z)-3 -Hexene- 1,5-diyne" --- p.9 === Chapter 2.3.3 --- "(Z)-3-Hexene-l,5-diyne / (E)-3 -Hexene-1,5-diyne → 1,3,5-Hexatriyne and Molecular Hydrogen" --- p.9 === Chapter 2.3.4 --- Evaluation of Thermochemical Data --- p.10 === Chapter 2.3.5 --- Evaluation of Ion Energetics Data --- p.10 === Chapter 2.4 --- Conclusions --- p.10 === Chapter 2.5 --- References --- p.11 === Chapter Chapter 3 --- A Gaussian-3 Study of the Photoionization and Dissociative Photoionization Channels of Cyanoethylene --- p.21 === Chapter 3.1 --- Introduction --- p.22 === Chapter 3.2 --- Computational Method --- p.22 === Chapter 3.3 --- Results and Discussion --- p.23 === Chapter 3.3.1 --- Bond Cleavage Reactions --- p.23 === Chapter 3.3.2 --- Dissociation Channels Involving Transition Structures --- p.25 === Chapter 3.4 --- Conclusions --- p.25 === Chapter 3.5 --- References --- p.26 === Chapter Chapter 4 --- "A Gaussian´ؤ2 Study of Structures, Energetics, and Reactions of C2H3S- Anions" --- p.34 === Chapter 4.1 --- Introduction --- p.35 === Chapter 4.2 --- Computational Method --- p.35 === Chapter 4.3 --- Results and Discussion --- p.36 === Chapter 4.3.1 --- Thioformylmethyl Anion --- p.37 === Chapter 4.3.2 --- Thioacetyl Anion --- p.37 === Chapter 4.3.3 --- Cyclic C2H3S- Ions --- p.37 === Chapter 4.3.4 --- CH2SCH- --- p.38 === Chapter 4.3.5 --- 2-Thiovinyl Anion --- p.38 === Chapter 4.3.6 --- 1-Thiovinyl Anion --- p.39 === Chapter 4.3.7 --- Intramolecular Rearrangements of 1- --- p.39 === Chapter 4.3.8 --- Intramolecular Rearrangements of Cyclic C2H3S- ions and 1´ؤThiovinyl Anion --- p.39 === Chapter 4.4 --- Conclusions --- p.40 === Chapter 4.5 --- References --- p.40 === Chapter Chapter 5 --- "Theoretical Studies of Transition Metal Complexes: Bond Energies for Fe+-D, Fe+-H2O, and Fe+-CO" --- p.51 === Chapter 5.1 --- Introduction --- p.52 === Chapter 5.2 --- Computational Method --- p.53 === Chapter 5.3 --- Results and Discussion --- p.54 === Chapter 5.3.1 --- Fe+-D --- p.54 === Chapter 5.3.2 --- Fe+-CO --- p.54 === Chapter 5.3.3 --- Fe+-H2O --- p.55 === Chapter 5.4 --- Conclusions --- p.56 === Chapter 5.5 --- References --- p.57 === Chapter Chapter 6 --- Ab Initio Study of the Charge-Delocalized and -Localized Form of the Rhodizonate Dianion --- p.61 === Chapter 6.1 --- Introduction --- p.62 === Chapter 6.2 --- Computational Method --- p.63 === Chapter 6.3 --- Results and Discussion --- p.64 === Chapter 6.3.1 --- Charge-Localized C6062- --- p.64 === Chapter 6.3.2 --- Charge-Delocalized C6062- --- p.64 === Chapter 6.4 --- Conclusions --- p.65 === Chapter 6.5 --- References --- p.66 === Chapter Chapter 7 --- "Franck-Condon Factor Simulated Spectra of the Cations of cis-2-Butene,trans-2-Butene, Isobutene, cis-Dichloroethene, and trans-Dichloroethene" --- p.71 === Chapter 7.1 --- Introduction --- p.72 === Chapter 7.2 --- Computational Method --- p.72 === Chapter 7.3 --- Results and Discussion --- p.73 === Chapter 7.3.1 --- cis-2-Butene Cation --- p.73 === Chapter 7.3.2 --- trans-2-Butene Cation --- p.74 === Chapter 7.3.3 --- cis-Dichloroethene Cation --- p.75 === Chapter 7.3.4 --- trans-Dichloroethene Cation --- p.76 === Chapter 7.3.5 --- Isobutene --- p.76 === Chapter 7.4 --- Conclusions --- p.77 === Chapter 7.5 --- References --- p.77 === Chapter Chapter 8 --- Conclusions --- p.88 === Appendix A --- p.89 === Appendix B --- p.91 === Appendix C --- p.92