Skip to content

Update Portal submission for Absorption of Conjugated Dyes using the Finite Well Module #52

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Merged
jchen0506 merged 2 commits into from
Aug 18, 2026
Merged

Update Portal submission for Absorption of Conjugated Dyes using the Finite Well Module #52

Changes from all commits
Commits
Show all changes
2 commits
Select commit Hold shift + click to select a range
bd56518
Updated typos and new modules
prajay-patel Aug 18, 2026
96c7149
Merge branch 'main' into finite-well-dyes-praj
prajay-patel Aug 18, 2026
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
7 changes: 4 additions & 3 deletions lessons/absorption-of-conjugated-dyes-with-finite-well-PIB.yml
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -18,7 +18,7 @@ expanded_description: |
Traditionally, students probe the PIB model by measuring the UV-vis absorption of conjugated carbocyanine dyes.
This experiment links chain length to π-π* transition energies via an analytical formula in comparison to experimental spectra.
To deepen engagement and conceptual understanding, an updated version of the experiment integrates computational chemistry with classic laboratory techniques.
Students can connect molecular orbital theory to the restriction of electron motion to discrete energy levels by comparing the computationally determined $λ_{max}$ to the experimentally collected spectra.
Students can connect molecular orbital theory to the restriction of electron motion to discrete energy levels by comparing the computationally determined λ_max to the experimentally collected spectra.
Additionally, the use of Python introduces valuable skills in coding, data analysis, and visualization.
Together, these elements create a multifaceted learning experience that reinforces core physical chemistry concepts through modern computational tools.
This module was adapted from the following publication: Patel, P. Modernizing Physical Chemistry: Integrating Computational Chemistry, the Finite Well, and Python Data Visualization in the Particle-in-a-Box Experiment. In *Engaging Students in Physical Chemistry, Volume 2; ACS Symposium Series*; American Chemical Society, **2025**; Vol. 1515, pp 261–278. https://doi.org/doi:10.1021/bk-2025-1515.ch017.
Expand Down Expand Up @@ -90,6 +90,7 @@ related_modules:
- "fooddye-uvvis-tddft"
- "lesson-02-linear-variation-method"
- "lesson-04-diatomic-molecule-ir-spectrum-analisys"
- "Particle-in-A-Box-Energy-Calculations"

# OPTIONAL: Lessons students should complete BEFORE this one.
# Values are lesson IDs (YAML filenames without .yml) — unlike the free-text
Expand Down Expand Up @@ -128,7 +129,7 @@ materials:
- "Plot a summation of gaussian peaks using a for loop"

# Add more materials as needed
- title: "Part 2: Absorption of Conjugated Dyes using the Fintie Well"
- title: "Part 2: Absorption of Conjugated Dyes using the Finite Well"
description: "This notebook goes through how the particle-in-a-box and the finite well model connects with UV-vis spectroscopy"
type: "notebook"
duration: "2-3 hours"
Expand All @@ -137,7 +138,7 @@ materials:
objectives:
- "Use a for loop to plot the computed UV-vis spectra."
- "Create more customized figures using matplotlib by overlaying computed and experimental spectra"
- "Determine the computed maximum wavlength of absorbance from various models and spectra"
- "Determine the computed maximum wavelength of absorbance from various models and spectra"

# LEARNING OBJECTIVES (REQUIRED)
# What molecular science concepts will students learn?
Expand Down
Loading