量子化學

The main objective of this course is to provide the students with solid knowledge of mathematical and physical apparatus of quantum chemistry, allowing them to solve by themselves the quantum theoretical problems concerning their graduate research. We will study in detail solvable models of quantum mechanics and subsequently use the acquired knowledge to review the approximate models used extensively in quantum chemistry.

knowledge of basic calculus and linear algebra

無備註

Teaching will be performed using traditional means (chalk + blackboard). Mathematical problems will be solved using MAPLE in real time in classroom. Each class will start with a short 2-5 minutes quiz. Best 12 quizzes (out of 15, 3 worst are not counted) will contribute 20% to the final score of the class. Another 40% + 40% of the final score will be contributed by midterm and final exams.

教師未提供此項資料

• Mathematical apparatus of quantum theory

  1. Methods of linear algebra 2. Differential equations and methods for their solutions 3. Using MAPLE for solving problems

  講授：

  3

• Exactly solvable models in quantum theory

  1. Particle in a box 2. Harmonic oscillator 3. Hydrogen atom

  講授：

  6

• Angular momentum

  1. Theory of angular momentum 2. Coupling of angular momenta 3. Description of quantum rotor 4. Angular momentum theory of many particles

  講授：

  6

• Spin

  1. Theory of spin 2. Spin functions of many-particle systems 3. Permutations and group theoretical treatment

  講授：

  6

• Midterm

  講授：

  3

• Atom

  1. Theory of two electron atoms 2. Theory of many-electron atoms 3. Atomic terms and their wave functions 4. LS and jj coupling schemes

  講授：

  6

• Molecules

  1. Born-Oppenheimer approximation 2. Rotations, vibrations and electronic excitations in molecules 3. Elements of group theory

  講授：

  6

• Methods of quantum chemistry

  1. Formalism of second quantization 2. Hartree-Fock theory 3. Configuration interaction (CI) method 4. Perturbation theory 5. Multireference approaches

  講授：

  9

• Time-dependent quantum chemistry

  1. Time-dependent Schrödinger equation 2. Time evolution of quantum states 3. Quantum dynamics

  講授：

  3

• Basic principles of quantum mechanics

  1. Quantum postulates 2. Schrödinger equation

  講授：

  3

The course will not follow a single textbook in a linear fashion. The textbooks that will be useful include but are not limited to the following list: •Modern Quantum Chemistry by A. Szabo and N. S. Ostlund •Quantum Chemistry by D.A. McQuarrie •Molecular Electronic-Structure Theory by T. Helgaker, P. Jorgensen, J. Olsen •Quantum Chemistry by I.N. Levine

地點

SB 112

時間

by appointments

聯絡方式

56583 hwitek@mail.nctu.edu.tw