Event

Research Interests

Computational and theoretical chemistry: Simulation of molecular spectra, optical activity, molecular vibrations, NMR, electron paramagnetism, organic molecules, metal complexes, heavy elements, organometallic materials, computer programming

Abstract: Essentially all spectroscopic, optical, electric, and magnetic properties of molecules can be calculated as derivatives of the energy or a time-averaged quasi-energy. The derivatives are taken with respect to electric and magnetic field amplitudes, electronic and nuclear magnetic moments, nuclear positions, and so on. Furthermore, the calculated properties can be decomposed into contributions from individual molecular orbitals, which provides relationships between observed properties and the chemical bonding & molecular structure. I will discuss the analysis of these relationships by using examples taken from past and on-going research of optical rotation, NMR parameters [including the curious 'free ion'-like NMR signals of Na-], NMR chemical shifts of paramagnetic molecules, and X-ray absorption spectra of lanthanides and actinides. Time permitting, I will also show some results from our projects on radicals with 'non-aufbau' configurations, and on the accuracy of of so-called density-corrected DFT for molecular properties. 

https://ja01.chem.buffalo.edu

Host Prof. Subotnik