Investigating the Effects that Dipole Moments, Atomic Partial Charges, Vibrational Coupling, and the Potential Energy Function have on the HNO Molecule (Nitroxyl)

James Roger Smith

Senior Honors Thesis


The HNO molecule, also known as nitroxyl, is largely unexplored due to the fact that the molecule is very reactive and the only way to realistically study it is by immobilizing it in low-temperature solids such as rare gases or H2 matrices, an experimental technique called matrix isolation. A Wyoming group is currently using the matrix isolation technique to conduct experimental research and data on the HNO molecule, with the hopes of developing an infrared (IR) spectrum for the molecule. They need theoretical data to accompany their experimental data. By using the GAMESS program and other computer programs, this report includes theoretical data about the molecule's dipole moments, atomic partial charges, vibrational coupling, and potential energy function that can be used to help develop an IR spectrum for the molecule.