QUANTUM CHEMISTRY (SS 2005)

21 311 V/Ü (2+2)

Docent: PD Dr. Leticia González

Lectures and exercises:

Lectures: Mo. 8:15-10:00 in SR. 36.07, Takustr. 3

Exercises: Mo. 10:15-12:00 in SR. 36.07, Takustr. 3

Computer exercises: Kristallogr., Takustr. 6

Start: 11. April 2005

This course is intented for Master students or students in the "Hautpstudium" of the Diplom. To profit the course is convenient to have previously attended Physical Chemistry (PC) II or equivalent.

The lectures and exercises are offered in English.

Contents of the lecture

Revision of basic principles of PC II Mathematical background and postulates of the quantum mechanics Angular momentum, the Hydrogen atom and atomic orbitals About the electron spin Approximate methods Variational principle Perturbation theory Many-electron atoms The Pauli principle and Slater determinants Potential energy surfaces and chemical reactions The Born-Oppenheimer approximation Adiabatic and diabatic curves, avoided crossings and conical intersections Ab initio methods Hartree-Fock approximation LCAO-MO tTheory Roothaan-Hall equations Basis sets Post Hartree-Fock methods Correlation energy Configuration interaction methods Møller-Plesset Theory Semiempirical methods Approximations Hückel Density functional theory Kohn-Hohenberg-Theorems Density functionals Introduction to force fields and molecular modelling
Approximate methods Variational principle Perturbation theory Many-electron atoms The Pauli principle and Slater determinants Potential energy surfaces and chemical reactions The Born-Oppenheimer approximation Adiabatic and diabatic curves, avoided crossings and conical intersections Ab initio methods Hartree-Fock approximation LCAO-MO tTheory Roothaan-Hall equations Basis sets Post Hartree-Fock methods Correlation energy Configuration interaction methods Møller-Plesset Theory Semiempirical methods Approximations Hückel Density functional theory Kohn-Hohenberg-Theorems Density functionals Introduction to force fields and molecular modelling
Many-electron atoms The Pauli principle and Slater determinants Potential energy surfaces and chemical reactions The Born-Oppenheimer approximation Adiabatic and diabatic curves, avoided crossings and conical intersections Ab initio methods Hartree-Fock approximation LCAO-MO tTheory Roothaan-Hall equations Basis sets Post Hartree-Fock methods Correlation energy Configuration interaction methods Møller-Plesset Theory Semiempirical methods Approximations Hückel Density functional theory Kohn-Hohenberg-Theorems Density functionals Introduction to force fields and molecular modelling
Potential energy surfaces and chemical reactions The Born-Oppenheimer approximation Adiabatic and diabatic curves, avoided crossings and conical intersections Ab initio methods Hartree-Fock approximation LCAO-MO tTheory Roothaan-Hall equations Basis sets Post Hartree-Fock methods Correlation energy Configuration interaction methods Møller-Plesset Theory Semiempirical methods Approximations Hückel Density functional theory Kohn-Hohenberg-Theorems Density functionals Introduction to force fields and molecular modelling
Ab initio methods Hartree-Fock approximation LCAO-MO tTheory Roothaan-Hall equations Basis sets Post Hartree-Fock methods Correlation energy Configuration interaction methods Møller-Plesset Theory Semiempirical methods Approximations Hückel Density functional theory Kohn-Hohenberg-Theorems Density functionals Introduction to force fields and molecular modelling
Basis sets Post Hartree-Fock methods Correlation energy Configuration interaction methods Møller-Plesset Theory Semiempirical methods Approximations Hückel Density functional theory Kohn-Hohenberg-Theorems Density functionals Introduction to force fields and molecular modelling
Post Hartree-Fock methods Correlation energy Configuration interaction methods Møller-Plesset Theory Semiempirical methods Approximations Hückel Density functional theory Kohn-Hohenberg-Theorems Density functionals Introduction to force fields and molecular modelling
Semiempirical methods Approximations Hückel Density functional theory Kohn-Hohenberg-Theorems Density functionals Introduction to force fields and molecular modelling
Density functional theory Kohn-Hohenberg-Theorems Density functionals Introduction to force fields and molecular modelling
Introduction to force fields and molecular modelling

Exercises

Here you can download the weekly exercise sheet:

11. April 2005: Exercise 1 28. April 2005: Exercise 2 24.April 2005: Exercise 3 03.May 2005: Exercise 4 09.May 2005: Exercise 5 23.May 2005: Exercise 6 30.May 2005: No extra exercise because of the coming examination 06.June 2005: Exercise 7 13.June 2005: Exercise 8 and correction of Examination 20.June 2005: Exercise 9 (COMPUTER EX.) 27.June 2005: No extra exercise, see previous computer ex. 04.July 2005: Exercise 10 11.July 2005: Exercise 11
28. April 2005: Exercise 2 24.April 2005: Exercise 3 03.May 2005: Exercise 4 09.May 2005: Exercise 5 23.May 2005: Exercise 6 30.May 2005: No extra exercise because of the coming examination 06.June 2005: Exercise 7 13.June 2005: Exercise 8 and correction of Examination 20.June 2005: Exercise 9 (COMPUTER EX.) 27.June 2005: No extra exercise, see previous computer ex. 04.July 2005: Exercise 10 11.July 2005: Exercise 11
24.April 2005: Exercise 3 03.May 2005: Exercise 4 09.May 2005: Exercise 5 23.May 2005: Exercise 6 30.May 2005: No extra exercise because of the coming examination 06.June 2005: Exercise 7 13.June 2005: Exercise 8 and correction of Examination 20.June 2005: Exercise 9 (COMPUTER EX.) 27.June 2005: No extra exercise, see previous computer ex. 04.July 2005: Exercise 10 11.July 2005: Exercise 11
03.May 2005: Exercise 4 09.May 2005: Exercise 5 23.May 2005: Exercise 6 30.May 2005: No extra exercise because of the coming examination 06.June 2005: Exercise 7 13.June 2005: Exercise 8 and correction of Examination 20.June 2005: Exercise 9 (COMPUTER EX.) 27.June 2005: No extra exercise, see previous computer ex. 04.July 2005: Exercise 10 11.July 2005: Exercise 11
09.May 2005: Exercise 5 23.May 2005: Exercise 6 30.May 2005: No extra exercise because of the coming examination 06.June 2005: Exercise 7 13.June 2005: Exercise 8 and correction of Examination 20.June 2005: Exercise 9 (COMPUTER EX.) 27.June 2005: No extra exercise, see previous computer ex. 04.July 2005: Exercise 10 11.July 2005: Exercise 11
23.May 2005: Exercise 6 30.May 2005: No extra exercise because of the coming examination 06.June 2005: Exercise 7 13.June 2005: Exercise 8 and correction of Examination 20.June 2005: Exercise 9 (COMPUTER EX.) 27.June 2005: No extra exercise, see previous computer ex. 04.July 2005: Exercise 10 11.July 2005: Exercise 11
30.May 2005: No extra exercise because of the coming examination 06.June 2005: Exercise 7 13.June 2005: Exercise 8 and correction of Examination 20.June 2005: Exercise 9 (COMPUTER EX.) 27.June 2005: No extra exercise, see previous computer ex. 04.July 2005: Exercise 10 11.July 2005: Exercise 11
06.June 2005: Exercise 7 13.June 2005: Exercise 8 and correction of Examination 20.June 2005: Exercise 9 (COMPUTER EX.) 27.June 2005: No extra exercise, see previous computer ex. 04.July 2005: Exercise 10 11.July 2005: Exercise 11
13.June 2005: Exercise 8 and correction of Examination 20.June 2005: Exercise 9 (COMPUTER EX.) 27.June 2005: No extra exercise, see previous computer ex. 04.July 2005: Exercise 10 11.July 2005: Exercise 11
20.June 2005: Exercise 9 (COMPUTER EX.) 27.June 2005: No extra exercise, see previous computer ex. 04.July 2005: Exercise 10 11.July 2005: Exercise 11
27.June 2005: No extra exercise, see previous computer ex. 04.July 2005: Exercise 10 11.July 2005: Exercise 11
04.July 2005: Exercise 10 11.July 2005: Exercise 11
11.July 2005: Exercise 11

Evaluation

This course is compulsory to complete the Physical Chemistry and Theoretical Chemistry block. It is worth 5 credits or ECTS (2 SWS Lecture plus 2 SWS Exercises). To pass the course, it is neccessary to write the 2 examinations, which will be done in the middle and at the end of the semester. The exact dates will appear here at earliest convenience.

First examination, 50% :6 June 2005, 8:00-10:00 in the Seminar Room, Inorganic Chemistry. RESULTS. Second examination, 50%: 25 July 2005, STARTING TIME: 8:30 in the Horsaal A, Takustrasse 3. RESULTS. Retake examination, 100%: 15th August 2005, STARTING TIME: 9:00 in the Horsaal A, Tak. 3. Note that only those students who participated in the first and second examinations are allowed to retake the examination. If you passed the course, but you want to repeat the exam to get a better grade, please come to my office first. Exam revision and discussion Monday 8th August at 14:00. Final grades will appear on this page on the 9th of August. FINAL GRADES
Second examination, 50%: 25 July 2005, STARTING TIME: 8:30 in the Horsaal A, Takustrasse 3. RESULTS. Retake examination, 100%: 15th August 2005, STARTING TIME: 9:00 in the Horsaal A, Tak. 3. Note that only those students who participated in the first and second examinations are allowed to retake the examination. If you passed the course, but you want to repeat the exam to get a better grade, please come to my office first. Exam revision and discussion Monday 8th August at 14:00. Final grades will appear on this page on the 9th of August. FINAL GRADES
Retake examination, 100%: 15th August 2005, STARTING TIME: 9:00 in the Horsaal A, Tak. 3. Note that only those students who participated in the first and second examinations are allowed to retake the examination. If you passed the course, but you want to repeat the exam to get a better grade, please come to my office first. Exam revision and discussion Monday 8th August at 14:00. Final grades will appear on this page on the 9th of August. FINAL GRADES
FINAL GRADES