CH354L (Unique 53470) Physical Chemistry II Time and place: Spring 2011, WAG 420, TTH 9:30-11:00AM Instructor: [email protected] ACES 4.422 232-4515 Office Hours: T 8:00-9:00AM Assistant: Michele di Pierro [email protected] Office hours (cubicle) M 4:00-6:00PM Textbook: Physical Chemistry: A Molecular Approach, by DA McQuarrie and JD Simon + lecture slides Website: Homework, lecture notes, solutions to homework and quizzes, will be posted on blackboard. Homework: Assignments will be posted on blackboard on Thursday every week. Hard copy of a solution should be handed in class on the following Thursday. You must write your own solution. Every homework assignment will include a bonus question that will be graded separately and can add up to 5 percent to the overall grade. Quizzes: Every Thursday in the last 15 minutes of the lecture there will be a quiz on material covered in the last week. Examinations: There will be three midterms that will cover non-overlapping material. The best two midterms will be used for the grades. There will also be a final examination that will cover the entire course. Grades: The grade of the course will be computed with the formula below 0.2Homeowrk + 0.05Bonus + 0.2quizzes + 0.3Midterms + 0.3Final A 85 100 B 70 85 C 55- 70 D 40- 55 F 40 +/- adjustments to grades will be given based on 15 point scale (e.g. 70-75 is B- 75-80 a B, and 80-85 a B+). The university does not allow for an A+ grade. Those with grades between 95-100 will receive a letter that they have scored an effective A+. 1 Outline (tentative) January 18: Failure of classical theory -- Dual particle-wave representation, photoelectric effect. January 20: electron diffraction, De Broglie wavelength, stability of atoms January 24: The electromagnetic spectrum of the hydrogen atoms. The Lyman’s and Balmer’s series. The Rydberg’s formula. January 26: Bohr’s theory of the hydrogen atom. February 1: Time independent Schroedinger equation, h bar and momentum, particle in a ring. February 3: Boundary condition for a particle in a ring. Energy values. Normalization of wave functions and probabilistic interpretation. February 8: Particle in a box. Boundary condition. Energy levels. Wavefunction nodes and energy. ethene pi electrons as a particle in the box, the excited state, UV spectroscopy. February 10: Position and Momentum of a particle in a box. Expectation values of coordinate and momentum of a particle in a box. February 15: Position and Momentum of a particle on a ring. Expectation values of coordinate and momentum of a particle on a ring. Degeneracy. February 17: The kinetic energy of a particle in a box as a function of box size. Uncertainty principle and energy of ground state. February 22 ** Midterm I ** February 24: Tunneling. Tunneling dependence on mass. Experimental detection. Matching energy function for square well barrier. Hydrogen and deuterium. March 1: Harmonic oscillator. Spring models in classical mechanics and Hooke’s law. Time dependent solution. Schroedinger equations for the harmonic oscillator. March 3: Energy levels and wavefunctions. Zero point energy. Harmonic oscillator as a model for vibrations of diatomic molecules. March 8: Dipole excitation of harmonic oscillators diatomic molecules. Selection rules. Vibrational spectrum. March 10: Anharmonicity. Empirical corrections for diatomic molecules. Selection rules. Vibrational spectrum. Determination of spectroscopic parameters. Binding energy. March 22: Rigid rotor in two dimensions. Angular momentum. Eigenfucntions and eigenvalues. Rotational spectrum in two dimensions. Rigid rotor in three dimensions. Eigenfunctions and eigenvalues. degeneracies March 24: ** Midterm II ** March 29: Hydrogen atom I. Schrödinger equation for the hydrogen atom. Separation of center of mass and relative coordinate. March 31: Hydrogen atoms II. Angular momentum. Wavefunctions and Eigenfunction. s and p orbitals. Degeneracies. April 5: Radial Hamiltonian and wavefunctions and energy levels. Energy and the number of nodes of the radial and angular wavefunctions. April 7: Variational principle I. Example for a particle in a box and harmonic oscillator. April 12: Variational principle II. Expansion in a basis set and the derivation of the secular equation. April 14: ** Midterm II ** 2 April 19: Helium atom, spin, EPR, asymmetric wave functions, use of hydrogen-like orbitals. April 21: Diatomic molecules. The secular equation. The assymteric wavefunction of the hydrogen molecule. Bonding, non-bonding and anti-bonding orbitals for diatomic molecules ( Li2 F2 ). April 26: Bonding in polyatomic molecules. Hybrydization and choice of variational wavefunctions. Water and BeH2 April 26: Hückel theory I: The system and its separation from the system. Frontier orbitals. Secular matrix. Butadiene May 3: Hückel theory II: Benzene, aromaticity. May 5: Molecular Spectroscopy: Electronic + vibrational + rotational combined spectra. Franck – Condon factors. 3 .