From Peroxides to Qubits: Using Glow-Stick Chemistry to Introduce Excited States, Conical Intersections, and Quantum Computing to Undergraduates
Year: 2026
Type: preprint
Abstract: Glow sticks provide a familiar and visually striking entry point to chemiluminescence and excited-state chemistry. We present a self-contained computational teaching module that uses peroxide bond breaking to introduce multireference electronic structure, conical intersections, and quantum computing. In a Jupyter/Google Colab notebook, students first stretch the O–O bond of hydrogen peroxide (H2O2) and observe the emergence of biradical character. They then examine 1,2-dioxetane as a tractable model for cyclic-peroxide decomposition, using state-averaged complete active space self-consistent field (SA-CASSCF) calculations to explore near-degenerate electronic states and examine the local conical topology of an S0/S1 intersection. The resulting active-space problem is then represented on a quantum simulator using the variational quantum eigensolver (VQE) and the subspace-search VQE (SSVQE), and finally extended to state-averaged orbital-optimized VQE (SA-OO-VQE), in which the orbitals are optimized as well. The activity emphasizes that quantum algorithms are motivated by the structure of challenging multireference problems rather than presented as immediate replacements for classical methods. Designed for one 2–3 h laboratory session or two 75-min recitations, the module requires no advanced quantum mechanics or computer-science background and includes learning objectives, assessment questions, implementation guidance, and a complete tested notebook.
Source: ChemRxiv
Author: Seenivasan Hariharan
Language: English
Subfield: Education
Field: Social Sciences
Domain: Social Sciences
Open Access status: green
OpenAlex ID: W7220993454