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Brief Review (Quantum Chemistry)

Brief Review (Quantum Chemistry). Concepts&Principles Techniques&Applications Questions&Problems. Concepts/Principles. Wave-particle duality/wavefunction/superposition Operator/eigenequation/eigenvalue/eigenstate/expectation values

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Brief Review (Quantum Chemistry)

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  1. Brief Review(Quantum Chemistry) Concepts&Principles Techniques&Applications Questions&Problems

  2. Concepts/Principles • Wave-particle duality/wavefunction/superposition • Operator/eigenequation/eigenvalue/eigenstate/expectation values • Energy level/transition/spectrum/selection rules/ Rydburg states • Three basic motions:translation,vibration, rotation • Angular momentum (orbital,spin)/term symbols • Clebsch-Gordon principle • Pauli principle/Hund’s rule • Bonding/anti-bonding/promotion/hybridization • Electromagnetic wave (radio,micro,FIR,IR,V,UV,FUV,X, γ) • Rayleigh/Raman absorption/fluorescence/phosphorescence

  3. Techniques/Applications Exactly solving Schrödinger equation Planar wave (free particle) Hermitian polynomials (harmonic oscillator) Legendre polynomials (θpart of 3D rotor) Laguerre polynomials (radial part of hydrogenic atoms) Spherical harmonics (3D rotor) Orthonormal set of eigenfunction Perturbation theory (linear combination of ‘zeroth-order’ wavefunctions) First and second order perturbation Dipolar transition probability Hartree-Fock SCF Variation approach Density functional theory

  4. Techniques/Applications • Hydrogenic atoms/’good’quantum numbers/ • Periodic table (shell/subshell,ionizzation/affinity/ electronegativity) • Electron-electron interaction/spin-orbital interaction • Born-Oppenheimer approximation/Frank-Condon rule • Valence-bond (VB) theory • Molecular orbital (MO) theory (LCAO-MO) • Diatomic molecules • Hückel approximation (HA) • Vibration/rotation/vibrotational/vibelectric spectrum • Raman spectrum

  5. Questions/Problems • Review chap.11-16 assignments

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