Computional chemistry studies of gas-phase ion structures
Computational chemistry and mass spectrometry are two extremely useful tools that when used in conjunction with each other allow detailed knowledge of the gas-phase ions. To that end, computational chemistry, specifically density functional theory is used for theoretical to experimental frequency comparisons. This allows for insight into the reaction pathways and likely structures to be explored in detail.
Thesis (M.S.)--Wichita State University, College of Liberal Arts and Sciences, Dept. of Chemistry