Dr. Angela Wilson from the University of North Texas will present “Energetic and Spectroscopic Properties Across the Periodic Table” to the department.
In the rational analysis and design of molecular species, energetic data is often the most critical information needed. One of the longstanding challenges in computational chemistry, however, is in achieving accurate energetics (i.e., enthalpies of formation, ionization energies) for molecules species across the periodic table, and for molecules of increasing size. Challenges that can be encountered include limited experimental gauges for calculations, computational (i.e., computer memory, disk space, and CPU time) limitations, and, often, increasing atomic and molecular complexity beyond the first rows of the periodic table. Strategies for addressing these challenges and predicting quantitatively accurate energies will be discussed. The importance of the choice of thermochemical pathway, effective gauges and insight into density functional theory, particularly for transition metal species, and effective ab initio composite schemes are routes that are considered.