TERM:2020-21 Fall
COURSE TITLE: Quantum Mechanics and Spectroscopy
CREDIT WEIGHT AND WEEKLY TIME DISTRIBUTION: credits 3(hrs lect 3 - hrs sem 0 - hrs lab 3)
COURSE DESCRIPTION: This course focusses on developing a quantum mechanical understanding of chemistry. Quantum mechanical models are developed and applied to help students understand rotational, vibrational, electronic spectroscopy, and bonding. The connection to quantum chemical calculations is explored. NMR spectroscopy is also discussed from a quantum mechanical perspective.

Prerequisites: CHEM 370
  • Engel, T. and Reid, P. Physical Chemistry, 3rd Edition, Pearson Benjamin Cummings, San Francisco 2013.
  • Spartan Student, v. 8, Wavefunction, Inc., Irvine 2020. (Available on computers in Computer Lab.)
Participation, group work10%
Weekly Feedback5%
  • A. Depth and Breadth of Knowledge
    • 1. Discuss how quantum mechanics differs from classical mechanics
    • 2. Understand, articulate, and apply core quantum mechanical ideas
    • 3. Understand how to derive and interpret basic quantum mechanical problems including particle in a box, harmonic oscillator, rigid rotor, and the hydrogen atom
    • 4. Understand spectroscopic experiments and molecular structure in the context of quantum mechanical models. Appreciate the range of physical parameters that can be determined to describe molecular and atomic properties.
    • 5. Analyze and interpret various spectra (electronic, vibrational, etc.), understanding what information can be gained from different levels of analysis
    • 6. Understand the basic principles of quantum mechanical calculations focusing on the form and purpose of basis sets and methods of calculation
    • 7. Explain the theory behind NMR, the vast array of information that can be gained, and the reason for NMR’s massive versatility
    • 8. Connect the understanding of conceptual models, mathematical descriptions and experimental spectroscopic data.
  • B. Knowledge of Methodologies
    • 1. Use mathematical tools and methods to describe quantum mechanical problems
    • 2. Use the Schrodinger equation to calculate observables and determine quantization
    • 3. Know the different types of modern computational chemistry and how they relate to specific problems
    • 4. Describe how key instruments function and the quantum mechanical principles behind their operation
  • C. Application of Knowledge
    • 1. Be able of interpret spectra and asses the knowledge that can be gained from each type of spectroscopy
    • 2. Perform quantum chemical calculations and asses the results, focusing on the use of appropriate basis sets and computational methods.
    • 3. Appreciate how experiment influences theory and theory in turn influences experiment
  • D. Communication Skills
    • 1. Create proper tables, figures, and graphs for the representation of experimental data
    • 2. Written communication of results and interpretation
    • 3. Oral communication of concepts and data
  • E. Awareness of the Limits of Knowledge
    • 1. Appreciate how quantum chemistry is a model of the molecular and atomic world
    • 2. Relate the way we use models for describing the molecular world to the way we use mental models in other areas of thinking; theology, politics, literature, etc.
    • 3. Know when quantum mechanics is required for solving a problem and its limitations
    • 4. Understand what different spectroscopies can tell chemist and how different factors can limit the amount of information that can be obtained
  • F. Maturity and Professional Capacity
    • 1. Develop scientific communication skills
    • 2. Utilize and interpret scientific literature
    • 3. Practice writing for a professional audience
  • G. Respect and Appreciation for the Discipline
    • 1. Marvel at how the amazing advances in quantum chemistry improve our understanding of the world around us.
    • 2. Appreciate that quantum mechanics is a human made description of the molecular world subject to the same strengths and limitations as other models and descriptions.
  • 3. Understand that the development of these ideas, models, and theories has taken place over a hundred years and that it is a truly human activity
  • The basics of quantum mechanics          
    • The Schrödinger equation                    
    • Quantum mechanical postulates           
    • Using QM for simple systems    
    • Particle in a box in the real world        
    • Commuting with Uncertainty     
  • Understanding rotational and vibrational spectra        
    • Rigid rotor and harmonic oscillator     
    • Rotational and vibrational spectroscopy       
  • Understanding electronic spectroscopy
    • The hydrogen atom         
    • Many electron atoms        
    • Quantum states                 
    • The chemical bond in diatomics          
    • Electronic spectroscopy            
  • Nuclear magnetic resonance        

Required texts, assignments, and grade distributions may vary from one offering of this course to the next. Please consult the course instructor for up to date details.

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