Science and Mathematics Education Commons^™

Using A Spreadsheet To Solve The SchröDinger Equations For The Energies Of The Ground Electronic State And The Two Lowest Excited States Of H2, Yingbin Ge, Robert C. Rittenhouse, Jacob C. Buchanan, Benjamin Livingston

All Faculty Scholarship for the College of the Sciences

We have designed an exercise suitable for a lab or project in an undergraduate physical chemistry course that creates a Microsoft Excel spreadsheet to calculate the energy of the S₀ ground electronic state and the S₁ and T₁ excited states of H₂. The spreadsheet calculations circumvent the construction and diagonalization of the Fock matrix and thus can be accomplished by any undergraduate chemistry student with basic calculus skills. The wave functions of the S₀, S₁, and T₁ states of H₂ are constructed from the symmetry-adapted bonding and antibonding molecular …