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課程名稱 |
物理化學二-量子化學
Physical Chemistry (Ⅱ)--Quantum Chemistry |
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開課學期 |
108-2 |
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授課對象 |
理學院 化學系 |
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授課教師 |
鄭原忠 |
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課號 |
Chem2039 |
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課程識別碼 |
203 33170 |
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班次 |
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學分 |
3.0 |
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全/半年 |
半年 |
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必/選修 |
必帶 |
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上課時間 |
星期二3,4(10:20~12:10)星期五2(9:10~10:00) |
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上課地點 |
化210室化210室 |
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備註 |
初選不開放。先修普化ㄧ二/化數或相等科目，詳選課須知。
限學士班二年級以上 且 限本系所學生(含輔系、雙修生)
總人數上限：80人 |
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Ceiba 課程網頁 |
http://ceiba.ntu.edu.tw/1082phychemistry2 |
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課程簡介影片 |
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核心能力關聯 |
核心能力與課程規劃關聯圖 |
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課程大綱
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為確保您我的權利,請尊重智慧財產權及不得非法影印
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課程概述 |
物理化學二: 量子化學
課程概述
一、量子理論 (Quantum theory)：
1. 粒子的波動性 (Wavelike properties of particles)
2. 德布洛意物質波 (De Broglie matter wave)
3. 海生堡測不準原理 (The Heisenberg uncertainty principle)
4. 薛丁格方程 (The Schrodinger equation)
5. 算子 (Operators)
6. 量子力學的基本假設 (Basic postulates of quantum mechanics)
二、粒子在一維盒子中的運動 (Paticle in a box)：
1. 一維盒子中的粒子 (Particle in a one-dimensional box)
2. 粒子在三維盒子的運動 (Particle in a three-dimensional box)
3. 應用到共軛多烯 (Application to conjugated polyenes)
三、簡諧振子 (Harmonic oscillator)：
1. 古典簡諧振子 (Classical harmonic oscillator)
2. 量子簡諧振子 (Quantum harmonic oscillator)
四、氫原子 (Hydrogen atom)：
1. 類氫原子的薛丁格方程 (The Schrodinger equation for hydrogenlike atoms)
2. 類氫原子的本徵函數與機率密度 (Eigenfunctions and probability density for hydrogenlike atoms)
3. 類氫原子的軌域角動量 (Orbital angular momentum of hydrogenlike aotms)
4. 角動量 (Angular momentum)
5. 自旋 (Spin)
五、估計方法 (Approximation methods)：
1. Rayleigh-Schrodinger微擾理論 (Rayleigh-Schrodinger perturbation theory)
2. 變分法 (Variation method)
六、多電子原子的電子結構 (The electronic structure of many-electron atoms)：
1. 氦原子 (Helium atom)
2. 包立不相容原理 (Pauli-exclusion principle)
3. 氦的第一激發態 (First excited of helium atom
4. 鋰原子 (Lithium atom)
5. 週期表與建構原理 (The periodic table and the Aufbau principle)
6. 原子的項符號 (Atomic term symbols)
七、分子的電子結構 (The electronic structure of molecules)：
1. Born-Oppenheimer近似 (The Born-Oppenheimer approximation)
2. 氫分子離子 (The hydrogen molecule ion)
3. 氫分子的分子軌域描述 (The molecular orbital description of the hydrogen molecule)
4. 同核雙原子分子的電子組織 (Electron configurations of homonuclear diatomic molecules)
八、分子與輻射的作用 (The interaction between molecules and radiation)：
1. 電磁輻射 (Electromagnetic radiation)
2. 光的吸收與發射 (Absorption and emission of light)
3. 躍遷機率 (Transitional probabilities)
4. 選擇律 (Selection rules)
九、分子光譜學 (Molecular Spectroscopy)：
1. 旋轉與振動光譜 (Rotational and vibrational spectroscopy)
2. 核運動的薛丁格方程 (Schrodinger equation for nuclear motion)
3. 雙原子分子的旋轉光譜 (Rotational spectra of diatomic molecules)
4. 雙原子分子的振動光譜 (Vibrational spectra of diatomic molecules)
5. 分子電子光譜 (Molecular electronic spectroscopy)
6. 核磁共振光譜 (Nuclear magnetic resonance spectroscopy) |
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課程目標 |
This course aims to provide an introduction to the fundamental concepts in time-independent quantum mechanics and approximation methods useful in physical chemistry, with an emphasis on the descriptions of many-electron systems and spectroscopy. The lectures will be divided into three parts: 1/3 with focus on basics of time-independent quantum mechanics and using quantum mechanics on simple systems, 1/3 with focus on electronic structures of atoms and molecules and the molecular orbital theory, and the last 1/3 with applications of quantum mechanics to spectroscopy.
Planned topics: wavefunction, time-independent Schrodinger equation, quantum mechanical operators, particle in a box, harmonic oscillator, Hydrogen-like atoms, non-degenerate perturbation theory, variational theory, electronic structure of many-electron atoms, electronic structure of molecules, molecular spectroscopy. |
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課程要求 |
預修課程：普通化學、化學數學或相等科目 |
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預期每週課後學習時數 |
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Office Hours |
另約時間 備註： email 與教師聯繫 |
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指定閱讀 |
待補 |
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參考書目 |
Physical Chemistry, 4th Edition by Robert J. Silbey, Robert A. Alberty, and Moungi G. Bawendi, Wiley [SAB].
Recommended reference book:
Quantum Chemistry, 6th Edition by Ira N. Levine, Pearson International [Lv]. |
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評量方式
(僅供參考) |
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No. |
項目 |
百分比 |
說明 |
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1. |
Homework & quizzes |
30% |
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2. |
Midterm exam |
35% |
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3. |
Final exam |
35% |
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週次 |
日期 |
單元主題 |
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第0週 |
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Math Supplements
Online URL: http://quantum.ch.ntu.edu.tw/online_courses/c01/coursepage.html |
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第1週 |
3/03,3/06 |
Why Quantum Mechanics? The Heisenberg Uncertainty Principle, The Time-independent Schrödinger Equation, Operators |
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第2週 |
3/10,3/13 |
The Superposition Principle & Expectation Values, Measurement |
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第3週 |
3/17,3/20 |
Particle in a One-Dimensional Box, Tunneling, Particle in a Three-Dimensional Box |
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第4週 |
3/24,3/27 |
Quantum Harmonic Oscillator |
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第5週 |
3/31 |
Postulates of Quantum Mechanics, Dirac Notation, Harmonic Oscillator Revisited |
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第6週 |
4/07,4/10 |
Angular Momentum & The Rigid Rotor, The Heisenberg Uncertainty Principle Revisited |
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第7週 |
4/14,4/17 |
The Schrödinger Equation for Hydrogen-like Atoms, Hydrogen-like Orbitals, Orbital Angular Momentum |
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第9週 |
4/28,5/01 |
Helium Atom, Pauli Exclusion Principle, Slater Determinant, Many-Electron Problems: Hartree-Fock Self-consistent Field Method, Atomic Terms |
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第10週 |
5/05,5/08 |
Many-Electron Problems: Hartree-Fock Self-consistent Field Method, Atomic Terms; The Born-Oppenheimer Approximation, The Hydrogen Molecule Ion |
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第11週 |
5/12,5/15 |
Electronic Structure of Many-electron Molecules: Molecular Orbital Theory, Huckel Theory; The Interaction between Molecules and Radiation, Transition Probabilities, Selection Rules |
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第12週 |
5/19,5/22 |
Rotational & Vibrational Spectroscopy of Molecules |
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第13週 |
5/26,5/29 |
Electronic Spectroscopy of Diatomic Molecules, Franck-Condon Principle |
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第14週 |
6/02,6/05 |
Excited states, Electronic & Vibrational Relaxation, Fluorescence & Phosphorescence |
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第15週 |
6/09,6/12 |
Excited states, Electronic & Vibrational Relaxation, Fluorescence & Phosphorescence |
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第16週 |
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Final Exam |
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第17週 |
6/23 |
Direct Numerical Solution to the Schrödinger Eq. |
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第18週 |
6/30, 7/3 |
Introduction to Computational Chemistry |
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第8-1週 |
4/21 |
Mid-term Exam |
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第8-2週 |
4/24 |
Electron Spin & Variational Method |
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