GRS CH 651 - Molecular Quantum Mechanics, Fall 2014


Instructor:Professor David F. Coker (coker@bu.edu)

Class:Monday, Wednesday 9:30 - 11:00 @ SCI 512


Course Materials

Syllabus



Homework Assignment 1 Due October 3, 2014 ..........SOLUTIONS

Updated on Sun Oct 5 12:00:47 EDT 2014 ..........Updated on Tue Oct 7 12:03:47 EDT 2014

Homework Assignment 2 Due October 29, 2014 ..........

Updated on Tue Oct 21 16:36:36 EDT 2014 ..........

CAS CH 352 - Physical Chemistry II

Thermodynamics, equilibrium, chemical kinetics. Applications include electrochemistry, phase transitions, catalysis, aqueous solutions, and polymers


Instructor:Professor David F. Coker (coker@bu.edu)

Class:Tuesday, Thursday 9:30 - 11:00 @ PSY B49



Course Materials

Midterm Exam ..........SOLUTIONS

Updated on Tue Mar 18 10:38:02 EDT 2014 ..........Updated on Tue Mar 18 10:38:02 EDT 2014



Homework Assignment 4 Due April 18, 2014 .......... SOLUTIONS-ver1 SOLUTIONS-ver2

Updated on Sun Apr 13 21:14:45 EDT 2014 ..........Wed Apr 30 21:03:39 EDT 2014

Homework Assignment 3 Due March 28, 2014 ..........SOLUTIONS

Updated on Sat Mar 22 14:12:04 EDT 2014 ..........Updated on Tue Apr 29 23:07:23 EDT 2014

Homework Assignment 2 Due February 28, 2014 ..........SOLUTIONS

Updated on Sun Feb 23 12:44:00 EST 2014 ..........Updated on Sat Mar 1 16:24:05 EST 2014

Homework Assignment 1 Due February 11, 2014 ..........SOLUTIONS

Updated on Wed Feb 5 13:39:27 EDT 2014 ..........Updated on Fri Feb 21 14:06:21 EST 2014



Discussion #10 Problems (April 25, 2014) .......... SOLUTIONS

Sat May 3 16:07:27 EDT 2014 ..........Sat May 3 16:07:27 EDT 2014

Discussion #9 Problems: Chapter8 - Q3, Q6 .......... SOLUTIONS

Mon May 5 13:55:47 EDT 2014

Discussion #8 Problems: Chapter7 - Q7, Q11, Q22 .......... SOLUTIONS

Mon May 5 13:55:47 EDT 2014

Discussion #7 Problems (March 21, 2014) .......... SOLUTIONS

Updated on Fri Mar 21 12:39:02 EDT 2014 ..........Sat May 3 15:11:23 EDT 2014

Discussion #6 Problems (February 28, 2014) ..........SOLUTIONS

Updated on Fri Feb 28 09:37:49 EST 2014 ..........Updated on Fri Feb 28 16:47:21 EST 2014

Discussion #5 Problems (February 21, 2014) ..........SOLUTIONS

Updated on Fri Feb 21 14:06:21 EST 2014 ..........Updated on Sun Feb 23 20:55:36 EST 2014

Discussion #4 Problems (February 14, 2014) ..........SOLUTIONS

Updated on Fri Feb 14 09:22:16 EST 2014 ..........Updated on Sun Feb 23 20:55:36 EST 2014

Discussion #3 Problems (February 07, 2014) ..........SOLUTIONS

Updated on Fri Feb 7 13:05:44 EST 2014 ..........Updated on Sun Feb 23 20:55:36 EST 2014

Discussion #2 Problems (January 31, 2014) ..........SOLUTIONS

Updated on Mon Feb 3 23:22:25 EDT 2014 ..........Updated on Sun Feb 23 20:55:36 EST 2014

Practice Math Problems

Updated on Mon Feb 3 23:22:25 EDT 2014

GRS CH 651 - Molecular Quantum Mechanics I, Fall 2013

Introduction to quantum mechanics with emphasis on chemical applications focusing on model systems and computational methods



Syllabus

We will loosely follow George Schatz and Mark Ratner's text 'Quantum Mechanics in Chemistry' and will introduce basic concepts by surveying a very broad range of topics and applications. We will thus work quickly through the following areas to give students an overview of basic quantum principles and how they are applied in modern chemistry and spectroscopy:


Instructor:Professor David F. Coker (coker@bu.edu)

Class:Monday, Wednesday 9:30 - 11:00 @ SCI 530


Topic 1 Review of Basic Concepts - definitions - eigenvalues & eigenfunctions - approximate methods (variational and perturbation theory) - harmonic oscillator and angular momentum - Hydrogen atom - Electronic structure of Atoms and Molecules (Born Oppenheimer, Hartree-Fock, LCAO-MO-SCF), overview of electronic structure methods.


Topic 2 Symmetry - Point Groups and Electronic Structure - Symmetry Adapted Linear Combinations - Huckel Theory Applications - Many-Electron Configurations and Terms - Pauli Principle - Optical Spectra: Dipole Selection Rules. Continuous Groups and Rotations.


Topic 3 Time-Dependent Quantum Mechanics - time-dependent perturbation theory - Representations in Quantum Mechanics - Transition probabilities per unit time - Fermi's Golden Rule.


Topic 4 Interaction of Radiation with Matter - EM fields - absorption and emission - Light scattering


Topic 5 Theories of Reaction Rates - Transition State Theory - RRKM theory - Flux - Flux autocorrelation functions - non-adiabatic electron transfer reactions


Topic 6 Time-Dependent Approach to Spectroscopy: Electronic, vibrational, and rotational spectra from time correlation functions - Motional Narrowing and Stochastic Motion, multidimensional non-linear spectroscopy.




Course Materials

Assignment-2

Updated on Tue Feb 4 16:27:40 EDT 2014

Assignment-1

Updated on Fri Oct 4 16:56:25 EDT 2013

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