Chemistry 3360

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Specific Information for 2010 Link to the Computational Chemistry Focus area description. As computational chemistry constitutes one of the subjects of CHEM3360, it might be of particular interest. Link to syllabus. (Updated Sept. 3; presumably the final version, unless I find more errors.) What is Quantum Chemistry good for? − notes, discussed in class Sept. 10. Assignments: Assignment 1, solutions (scanned copy of my notes.) Posted ~ Sept. 20, 10. Assignment 2, solutions (scanned copy of my notes.) Posted Oct. 6, 10. Old Exams: Sample Midterm 1 from 2008 (the last time a taught this course). Note the different cutoff in the lecture contents. Posted Oct. 1, 10. Midterm 1 2010, sample solutions (scanned copy of my notes.) Posted Oct. 8, 10. Sample Midterm 2 from 2008. Posted Nov. 10, 10. Midterm 2 2010, sample solutions (scanned copy of my notes.) Posted Nov. 16, 10. Sample final exam from 2008. Posted Dec. 3, 2010.      General Course Information Instructor: H. Georg Schreckenbach    Office: Parker building 552    Phone: (204) 474-6261 (voice mail available)    FAX: (204) 474-7608 (chemistry department)    E-mail: schrecke@cc.umanitoba.ca Course Title: "Elementary Quantum Chemistry and Molecular Bonding" Scope: The course has two principal, complementary subjects, quantum chemistry and computational chemistry. The former is primarily the focus of the lecture component of the course whereas the latter is primarily (though not exclusively) the subject of the laboratory component. Mathematical Tools: As in all parts of physical chemistry, we make frequent use of the tools provided by mathematics. In particular, quantum mechanics relies heavily on the calculus of differential equations. Indeed, quantum mechanics and quantum chemistry is for a good part solving differential equations (i.e. the Schrödinger equation for various systems), although always with a focus on the physics and chemistry involved. Thus, while we do not (yet) require this as a formal prerequisite, it is highly advisable to take "differential equations" prior to taking "quantum chemistry". Some specific mathematical topics include: linear, second-order differential equations (that's what the Schrödinger equation really is), either ordinary or partial; we use boundary conditions a lot in order to get physically meaningful solutions; we also use operators a lot but that's almost more of a "physics" concept than one that is purely "mathematical", and I will introduce them in a self-contained manner (or so I hope); and − in addition to differential equations − integrals and vectors (dot product, cross product, etc.), as well as complex numbers. Tentative Course Outline: (timings are approximate) 1. Introduction; Mathematical Tools   0.5 weeks 2. Review of Classical Mechanics      1 week 3. Postulates of Quantum Mechanics   1.5 weeks 4. "Simple" One-Dimensional Systems   "Particle in a box"   Free Particle in one dimension   2.5 weeks 5. Formalism of Quantum Mechanics (Introduction)   Linear operators, Hermitian operators   Commutators   Uncertainty principle   Measurement process      1 week 6. Three-Dimensional Systems   Separability, degeneracy   "Particle in a box" revisited   0.5 weeks 7. Ridgid Rotor   0.5 weeks 8. Hydrogen Atom   1.5 weeks 9. Harmonic Oscillator      1 week 10. Angular momentum, spin      1 week 11. Many-particle systems   Distinguishable and indistinguishable particles   Fermions, Bosons, Pauli principle   0.5 weeks 12.   Computational chemistry (Introduction)   Molecular Hamiltonian; Coulomb and exchange operators   Born-Oppenheimer approximation   Hartree-Fock and correlated methods (introduction)   Variational principle, basis sets, linear combination of atomic orbitals (LCAO)   Model chemistries   Density functional theory (DFT)   Molecular property calculation      2 weeks Academic Integrity: The Faculty of Science has created a website dedicated to the subject of academic integrity (and to the - obviously related - subject of academic dishonesty.) See: http://umanitoba.ca/science/student/webdisciplinedocuments.html Feedback: I appreciate feedback (such as about the course or about the websites), both formal (such as through the course evaluations) and informal!