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

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Presentation transcript:

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

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

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

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

Questions/Problems Review chap assignments