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화학결합의 특성 1강 강의자료 | - Elements of QM - QM 1st postulate:-wavefunctions tell all - Nature of KE - Stability H atom - stability H2+, Role of KE - Wavefunction two electrons |
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화학결합의 특성 2강 강의자료 | - Wavefunction H atoms - Atomic units - States of H2+ and Origin of binding - VB wavefunction H2, origin of binding - MO wavefunction of H2, excited states |
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화학결합의 특성 3강 강의자료 | - Compare VB,MO H2 - QM 2nd postulate: KE gradΨ squared - QM 3rd postulate: variational principle - Derive Shrodinger eqn - Nodal theorem - Reexamine H2+ - Inversion symmetry, H2+ and H2 - QM 4th postulate: phase not matter - QM 5th postulate: Electron spin - spin orbitals - Permutational symmetry |
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화학결합의 특성 4강 강의자료 | - QM 6th postulate: Pauli Priniciple - Antisymmetrizer or determinant operator |
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화학결합의 특성 5강 강의자료 | - Energy 2 electron systems - Exchange energy - Energy VB H2 - VB resonance energy - Contragradience - H atom excited states - Angular momentum states |
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화학결합의 특성 6강 강의자료 | - Sizes and energies H atom - He atom wavefunction, shielding - Li atom 2s vs. 2p - Aufbau principle for atoms - Trends in periodic table - 4s vs 3d transition metals |
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화학결합의 특성 7강 강의자료 | - ground state B, C, N, O, F, Ne - energies and orbital diagram - Bonding H to He, Ne, F, O - Bond angle H2O, origin distortion from 90 - Bonding H to N, bond angles NH3 |
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화학결합의 특성 8강 강의자료 | - Elements Group theory - Representations C2v - Sterergraphic projections - Apply to states of AH2 - Representations C3v - Apply to states of AH3 - Representations C∞v - Apply to states of AH - Bonding of H to C - Success for SiH2, failure for CH2 - orbital hybridization in Be atom - bonding in BeH, MgH |
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화학결합의 특성 9강 강의자료 | - reexamine bonding of H to C using VB model - 2 vs 4- for CH, SiH - 3B1 vs 1A1 for CH2, SiH2, success - Planar vs pyramidal for CH3, SiH3 - Bonding in BHn and AlHn - Rexamine bonding in NH, OH, FH |
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화학결합의 특성 10강 강의자료 | - Bonding C to F - 2 vs 4- for CF - 3B1 vs 1A1 for CF2 - Planar vs pyramidal for CF3 - Bond CH3 to CH3 to form ethane - Staggered vs eclipsed, origin - Trends bond angles - Bond energies: De, D0, D298 - Snap bond energies |
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화학결합의 특성 11강 강의자료 | - Propane - Substituent effects - CF3-CF3 - CH2 + CH2, double bonds - Planar vs twisted - Singlet vs triplet - Bond energy CF2=CF2 - CH + CH, triple bonds |
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화학결합의 특성 12강 강의자료 | - Diamond crystal structure - C, Si, Ge, Sn - Miller indices - Si (100) surface, reconstruction, dimer formation - P(2x1) vs C(2x2) - Si(111) reconstruction, 7x7 - DAS model, explanation - Comparison of various reconstructions |
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화학결합의 특성 13강 강의자료 | - Si (110) reconstruction - Zincblende (sphalerite) structure, GaAs - GaAs(100), (110), (111) unreconstructed - Reconstruction GaAs (110), 1x1 (need to add to ppt) - Band states of Si - n and p dopants, effect on Fermi energy - pinning of Fermi energy due to surface dangling bonds - GaAs, n and p dopants, |
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화학결합의 특성 14강 강의자료 | -III-V (110) reconstruction, details -GaAs(100) reconstruction, 2x4, details -Principle of charge neutrality -Band states, valence band, conduction band, band gap -Details on effects of dopants in Si and GaAs |
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화학결합의 특성 15강 강의자료 | -Homonuclear diatomics -Mulliken Correlation Diagram (separated atom, united atom) -N2 and N2+ -C2 and O2 |
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화학결합의 특성 16강 강의자료 | -More on O2 -Role in stratosphere and ionosphere -GVB description -Bonding H to O2 -Bonding O to O2 to form ozone -Photochemical smog |
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화학결합의 특성 17강 강의자료 | -HOOH and HO2 bond energies -GVB model of ozone -Charge transfer model of ozone -GVB orbitals N2 -More on C2 -London dispersion and vdw attraction -Nobel gas dimers, -He2+ -Ionic bonding, NaCl -Electronegativity -Ionic crystals -B1 or NaCl -B2 or CsCl -Ionic radii -Size criteria B1 and B2 -Wurtzite or B4 -Sphalerite or B3 -Size criteria B3 and B4 -Exper structures II-VI -CaF2 structure -Rutile structure -Electrostatic balance principle |
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화학결합의 특성 18강 강의자료 | -Application of EBP to BaTiO3 -QEq method estimate charges -Interpretation of hardness -Applications -Perovskite structures -BaTiO3: 4 phases, 3 ferroelectric -Optimum structures distorted even for cubic -Predicted phase transitions -Polarizable QEq. -Phonons -Diffuse x-ray scattering -FE Domain walls -180 degree, simulations -90 degree simulations -Origin of aging effects, dendritic vacancies |
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화학결합의 특성 19강 강의자료 | -Woodward-Hoffmann Rules -Orbital correlation diagrams for 2+2 and 2+4 cyloadditions -GVB description H2+D to H+HD exchange reaction |
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화학결합의 특성 20강 강의자료 | -GVB description of 4e cyclization reaction -GVB description of 2+2 and 2+4 cyloadditions -Transition metals -Bonding to TM: geometry, hybridization, bond angles -Bonds to H and C can be covalent -Compare Ni, Pd, Pt -Oxidative addition, reductive coupling of HH, HC, and CC bonds to Pd ant Pt -GVB orbitals (PH3)2M(CH3)2 for Pt and Pd: GS is s1d9 -GVB orbitals (PH3)2Pt(CH3)2(Cl)2. GS is s2d8 -Barriers and interpretation. GVB orbitals at TS -Explanation of difference between Pd and Pt |
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화학결합의 특성 21강 강의자료 | -Bonding in MH+ for all 3 rows TM -Trends bond E, charge transfer, GVB orbitals -Trends in ground states of M+ (configuration and size) -Role exchange energy in bonding -Role promotion energy in bonding, best is s1dn-1 -Catalysis: CH4 to CH3OH -Periana-Catalytica (bpym)PtCl2 catalysts -QM methods with solvation -Stability, mechanism, catalytic cycle, -Water poisoning |
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화학결합의 특성 22강 강의자료 | -QM rapid prototyping -Discovery of IrNNC catalyst, 2003 -Experimental confirmation, 2009 -Other metals -pH dependence -Product stability |
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화학결합의 특성 23강 강의자료 | -QM methods vs. exper -Metathesis -Grubbs carbene Ru Metathesis catalysts -Orbitals -Mechanism, -Selection rules for TM 2+2 reactions -GVB for Cl2TiH + D2 for Cl2TiD + HD -V2O5 oxidative dehydrogenation of Propane -Propene ammoxidation by BiMoOx -Spectator oxo stabilization -ReaxFF simulations -Application to Mo3VOx |
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화학결합의 특성 24강 강의자료 | oxymyoglobin Dec. 1 - Application of ReaxFF to the M1 phase - Implications for the mechanism of propane ammoxidation - Hemoglobin, Myoglobin, the heme, and porphyrin - The d states in porphyrin: q, t, and s - Effects of heme and axial ligand on q, t, and s - Binding of O2 to heme. Role of exchange in stabilizing singlet (t) - Binding of CO to heme. Stabilizing s (singlet) |
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화학결합의 특성 25강 강의자료 | metallic bonding Dec. 2 - Bonding in metals - Bcc, fcc, hcp, dhcp - Interstitial electron model (IEM) - Bonding of hydrocarbon species (CH3, CH2, CH, C) to Pt - Steric effects for substituents - Barriers - Comparisons to bonding to Ir, Os, Pd, Rh, Ru |
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화학결합의 특성 26강 강의자료 | Hypervalent Bonding Dec. 3 - XeF2, 3center-4electron charge transfer bond - XeF4, XeF6, XeCl2, KrF2, etc - ClF3, ClF5 - SF4 and SF6 - PF5 and F3PO - Ozone revisited - CH2NN - IBX chemistry |
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화학결합의 특성 27강 강의자료 | cuprate superconductors Dec. 14 - Cuprate superconductors, CuO2 layers - La2-xSrxCuO4:Tc=35K - YBa2Cu3O7-x; Tc=92K - (Hg0.8Tl0.2)Ba2Ca2Cu3O8.33; Tc=138K - Antiferromagnetic coupling, superexchange - Where are the holes from doping? Op , Op∏, Cu3+ - Universal (T/Tc) vs. doping - La2CuO4: Old band calculations wrong, B3LYP good gap - B3LYP on La2-xSrxCuO4 → holes out of plane near Sr - Get apical exciton and plaquette exciton - Plaquette exciton → ex and ey states → e+ and e- chiral - New theory superconductivity: chiral plaquette polaron paradigm - Explains Universal (T/Tc) vs. doping - Predict maximum Tc could be increased by 70% to 235K with ordered dopants - D wave pairing - Transport properties |
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대구광역시 동구 동내로 64(동내동 1119) 우)41061
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