Carbene Singlets, Triplets, and the Physics that describes them

نویسنده

  • Louis Smith
چکیده

Contents 1. Introduction 2. Organic Chemistry a. Skeleton Structures and extensions thereof b. Molecular Orbitals and molecular interactions c. Carbenes in terms of this formalism 3. Wavefunction-based methods for computation of electronic structure a. Hartree-Fock scheme for approximating electronic structure b. Improvements on this theory c. Relationship to Organic Chemistry d. Difficulties in successful application of this theory to carbenes 4. Density Functional Theory applied to the modeling of electronic structure a. DFT {The Fermi-gas model of electronic structure} b. Hohenburg-Kohn theorems and proof of Validity of DFT c. Kohn-Sham scheme for approximating electronic structure d. Improvements on this theory e. Relationship to Organic Chemistry 5. Application of approximation methods to singlet-triplet splitting in GS of carbenes 6. Final Remarks 7. References

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تاریخ انتشار 2011