Course Description

Physical Chemistry II Lab (Computational) (CHEM 422B) is an innovative lab course that complements the CHEM 322A/422A lecture series. The course is unique in its focus on computational chemistry, utilizing the deMon software for all laboratory experiments. Students are encouraged to collaborate within their lab groups, but must ensure originality in their submissions as copying will lead to zero credit. Lab assignments are due one week after the lab session, and there are no provisions for make-up labs. Lab reports are an essential component of the course and must be submitted electronically via Turnitin in MS Word format. These reports should be written in the third person, past tense, and passive voice, adhering to scientific writing standards.

The laboratory sessions cover a broad range of topics, including the Vibrations of Diatomic Molecules: The Harmonic Approximation, the Schrödinger Equation for Vibrations of Diatomic Molecules, Atomic Orbitals, Ionization Potentials and Electron Affinities of Atoms, Hückel Molecular Orbital Theory with a focus on the Stability of Conjugated Carbon $\pi$ Systems and Bond Order, Charge Order, and Molecular Orbitals, and the Geometry Optimization of a Diatomic Molecule.

For this course, the required textbooks are Atkins and de Paula’s “Physical Chemistry” (9th edition) and Heine, Joswig, and Gelessus’s “Computational Chemistry Workbook: Learning through Examples.” These texts provide essential knowledge and guidance for the computational aspects of the lab.

Lecture/Lab content