Seminar: Jochen Autschbach

The Simons Center for Computational Physical Chemistry at NYU regularly hosts visiting scholars to discuss their work.  Join us on September 30th for a presentation by Jochen Autschbach of the University at Buffalo:

Chemical Bonds and Molecular Properties    

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 activity, 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 results from our projects on radicals with ‘non-aufbau’ configurations and discuss the accuracy of of so-called density-corrected DFT for molecular properties.

All Simons Center seminars are held in Waverly 540. Refreshments will be served at 10:45, and the seminar begins promptly at 11:00 AM ET.  Or join via Zoom:  https://nyu.zoom.us/j/99318701420?pwd=eGVvSzlKWFRlV0ZldnJJbjhYVUtEQT09