Suggested Curriculum for General Chemistry - Maple Programming Help

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Suggested Curriculum for General Chemistry

Copyright (c) RDMCHEM LLC 2019,2020

 

Computational chemistry is a powerful tool for introducing, exploring, and applying concepts encountered throughout the chemistry curriculum.  The aim of these lessons is to provide students and/or instructors ways to interact with selected topics using the QuantumChemistry package exclusively within Maple with no need to collate multiple software packages!   Lessons are written to emphasize learning objectives rather than Maple coding.   However, in order to show students and instructors how the calculations are set up,  each lesson contains the Maple syntax and coding required to interact with the selected topic.  In some cases, questions are asked of the student with the answer provided as a subsection.   As such, each lesson can be used 'as-is' or modified as desired to be used by students in a classroom setting, laboratory setting, or as an out of class guided inquiry assignment.

 

While lessons are largely independent of each other and may be done in any order, the numbering follows a traditional 'thermodynamics first' approach in which the first 9 lessons cover atomic structure and chemical bonding, ideal and real gases, and thermodynamics.  These lessons are followed by 6 lessons that cover atomic structure and chemical bonding from a quantum perspective.  An 'atoms first' approach to general chemistry that emphasizes the quantum description of matter and energy can be established by covering Lessons 1-3, Lessons 10-15, and finally, Lessons 4-9.  Lesson 1 (Atomic Structure) explores the structure of the atom, both its discovery and its science.  Lesson 2 (Chemical Bonding) teaches the nature of the chemical bond between atoms.  Lesson 3 (VSEPR) explains molecular geometries from valence-shell electron-pair repulsion theory.  Lessons 4 and 5 (Maxwell-Boltzmann Distribution and Boltzmann Distribution) investigates the Maxwell-Boltzmann distribution of molecular speeds in ideal gases as well as the more general Boltzmann distribution.  Lesson 6 (Heat Capacity) computes and compares heat capacities of ideal and real gases.  Lessons 7-9 (Enthalpy, Entropy and Free Energy, and Thermodynamics of Combustion Reactions) calculate thermodynamic functions such as internal energy, enthalpy, entropy, and Gibbs free energy.    Lessons 10 and 11 (Blackbody Radiation and Photoelectric Effect) correspond to early experiments related to the quantization of energy.  Lesson 12 (Particle in a Box) involves the Schrödinger equation and its solutions. Lesson 13 (Periodic Trends in Atomic IEs) considers periodic trends in ionization energies of atoms by calculating atomic orbital energies of neutral and cation species explicitly. Lesson 14 (Molecular Orbitals) focuses on molecular orbital theory as applied to hydrogen fluoride.  Lesson 15 (Koopman's Theory and Molecular IEs) also relies on the calculation of periodic trends in ionization energies but uses Koopman's approximation method for determining IEs.  

 

 

1. Atomic Structure

This lesson explores the structure of the atom, both its discovery and its science.

 

2. Chemical Bonding

This lesson teaches the nature of the chemical bond between atoms.

 

3. VSEPR

This lesson explains molecular geometries from valence-shell electron-pair repulsion theory.

 

4. Maxwell-Boltzmann Distribution

This lesson investigates the Maxwell-Boltzmann distribution of molecular speeds in ideal gases.

 

5. Boltzmann Distribution

This lesson introduces the generalization of the Maxwell-Boltzmann distribution.

 

6. Heat Capacity of Ideal and Real Gases

This lesson computes and compares heat capacities of ideal and real gases.

 

7. Enthalpy

This lesson calculates the enthalpy for the combustion of carbon monoxide.

 

8. Entropy and Free Energy

This lesson calculates the entropy and Gibbs free energy for the combustion of carbon monoxide.

 

9. Thermodynamics of Combustion Reaction

This lesson computes the enthalpy, entropy, and Gibbs free energy for the combustion of methane.

 

10. Blackbody Radiation

This lesson compares Rayleigh-Jeans and Planck distributions for blackbody radiation and applies Planck's distribution to calculate the temperature of the universe.

 

11. Photoelectric Effect

This lesson uses the photoelectric effect to find an 'empirical' fit to Planck's constant.

 

12. Particle in a Box (H-chain)

This lesson explores solutions (energies and wavefunctions) to the Schrödinger equation for a particle in a symmetric box and applies the particle in a box model to a chain of hydrogen atoms.

 

13. Periodic Trends in Atomic Ionization Energies

This lesson explores periodic trends in atomic ionization energies using Hartree-Fock (or related electronic structure method) to calculate ionization energies of atoms explicitly.

 

14. Molecular Orbitals

This lesson emphasizes the linear combination of atomic orbitals (LCAO) approach to calculating molecular orbitals for hydrogen fluoride.

 

15. Koopman's Theorem and Molecular Ionization Energies

This lesson uses Koopman's theorem to approximate ionization energies of small binary compounds.