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Coursera

Atomic and Molecular Structures

Pohang University of Science and Technology via Coursera

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Overview

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This course provides an introudctino to general chemistry with an emphasis on computational approaches using Python. Beginning with fundamental concepts such as atomic mass, molecular mass, chemical formulas, and balanced chemical equations, students learn to apply stoichimetry and limiting reactant calculations through hands-on Pyhton programming exercises. The course then advances just a little to the theoretical foundations of atomic structure and quantum mechanics, exploring atomic potentials, atomic spectra, blackbody radiation, and wave behavior. By studying the Schrodinger equation, atomic orbitals, radial and angular wavefunctions, and molecular orbitals via Python programming, students develop a deeper understanding of the quantum mechanical principles that govern chemical bonding and molecular structure.

Syllabus

  • Introduction to Python tools for chemistry and the concept of atomic mass
    • - Anaconda setup, Jupyter basics, variables, arrays, simple chemistry examples - Definition of mole, Avogadro’s number, isotope-weighted averages using Python
  • Molecular mass calculation and balancing chemical equations
    • -Parsing chemical formulas, periodic table data loading, Python practice -Introduction to sympy, balancing examples, assignment problems
  • Reaction stoichiometry and visualization of atomic potential energy
    • - Stoichiometry, limiting reactant, building Python functions - Plotting with matplotlib, numpy introduction, interpreting potential curves
  • Limitations of classical physics and fundamental characteristics of waves
    • - Classical failure, quantization, simple Python visualizations- Wave plots, labeling axis, physical meaning, Python demos
  • Basic quantum models and radial wavefunctions of hydrogen-like atoms
    • -1D box solution, 3D contour examples, Python plotting practice -1s, 2s, 2p…, plotting radial distributions
  • Angular dependence of atomic orbitals and LCAO-based molecular orbitals
    • - Cartesian–spherical conversion, surface plots, exercises - LCAO introduction, simple MO diagrams, bonding vs antibonding wavefunctions

Taught by

Ji-Hoon Shim

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