Application of electronic structure theory: structures and energetics of some inorganic and biochemical molecules

In recent years, density functional theory (DFT) has emerged as one of the most powerful tools to study the interested chemical systems due to their relatively low computational cost and high-quality accuracy. As part of the ongoing electron affinity studies at CCQC, I have examined molecules that are important in atmospheric chemistry, semiconductor industry, and biochemistry. For systems where many of the experimental electron affinities are available, particularly for silicon hydrides, the DFT B3LYP functional predicts the adiabatic electron affinity within an absolute error of only 0.06 eV. For systems where experimental electron affinities are not available due to their known volatile chemical nature, for example bromine fluorides, we predict the possible isomers of the neutral and the anion and their energy differences. We have also examined neutral and anion species of the amino acids arginine and glutamine due to their possible importance in biochemical recognition processes.