u u Why discrete energy level Why discrete

u u Why discrete energy level ? Why discrete stationary states ? Halliday & Resnick 2 2

Quantum Mechanics ? u How is the state of out system ? u Physical state : Energy, Momentum, Anglular Momentum, Spin Noejung Park (noejung@dku. edu) 3

For example, Hydrogen Atom Noejung Park (noejung@dku. edu) u. Schrödinger’s 2 nd order differential equation for energy state. 4

For example, Hydrogen Atom ㅡ +Ze u. Quantum Mechanics, Liboff Fig (10. 15) u. Ground state as well as excitation spectrums can be easily calculated 5 5

Electron Structure of Atoms

2 p orbital alpha H 2 p orbital alpha 1 s orbital alpha 2 s orbital alpha

2 p orbital alpha He 2 p orbital alpha 1 s orbital alpha 2 s orbital alpha

2 p orbital alpha Li 2 s orbital alpha 1 s orbital beta

H 2 O의 molecule level [6 -31 G(d)]

MO of O 2

Molecular Orbital theory 2007. 10. 1 박 영 환, 임 석 호

Dioxygen (O 2) molecule

Simulation result (1) ▪ Ground state 의 원자간 거리 & Binding Energy ► Calculation tool - ARBINIT software [ Sorting parameters ] ► acell ► rprim ► ntypt ► znucl ► natom ► typat ► xangst : 15 15 17 : 1. 0 0. 0 : 1 : 8 : 2 : 1 1 : (cf : default = xcart) 5. 0 4. 0 5. 0 ~ 6. 4 * 1 Hartree = 2 Rydberg = 2 * 13. 6 e. V

Simulation result (2) ▪ MO에 따른 Wave-function & Electron density ► Calculation tool - cut 3 d software x z y

Open. DX Images ☞ 뀜 위상이 바

Xcrysden Images