Contents

   

[0] Preface : About a Model Chemistry.(0-1)Model

(0-2) 실험 화학과의 관계

(0-3) 계산화학

(0-4) 실험 사실과 모델링의 결과

 

[2] 계산방법들에 대한 순차적인 소개
[2-1] Ab Initio 방법의 기초 : HFR 까지. (2-1-1) Independent Electron Approximation

(2-1-2) Hartree-Fock (HF) Method.

(2-1-3)파동함수의 반 대칭성

(2-1-4) LCAO-MO Method --> HFR Mryhod ( Linear Combination of Atomic Orbital - Molecular Orbital )

 

[2-2] Semi-empirical Methods.

(2-2-1) EHT (Extended Huckel Theory) (by Roald Hoffman)

(2-2-2) CNDO/2

(2-2-3) INDO

(2-2-4) MINDO/3

(2-2-5) MNDO

(2-2-6) AM1/PM3

(2-2-7) ZINDO/1 & ZINDO/S

(2-2-8) 반경험적 방법 종합.

 

[2-4] 전자상관성 효과에 대하여.

(2-4-2) CI

(2-4-3) MBPT methods.

(2-4-4) Coupled-Cluster Methods.

 

[3] 분자의 화학 성질들 계산.

(3-1) Single Point Calculation.

(3-2) Potential Energy Surface. (PES)

(3-3) Spectroscopic Properties.

(3-4) Reactivity and Thermodynamics.

 

[4] 여러 방법들에 대한 평가(Computational Resources)

[5] 적용 전략에 대하여.

[6] 간단한 적용 예.

 

Copyright 2005 by Quantum Chemistry Lab. All rights Reserved.

Advanced Department of Chemistry, College of Natural Sciences, Kangnung National University