|CCL 14.01.15 Webinar Presentation by Prof. Nick Besley, entitled "Studying X-ray Absorption Spectroscopy With Q-Chem"|
From: chemistry-request at ccl.net
To: chemistry-request at ccl.net
Date: Thu Dec 26 15:24:40 2013
Subject: 14.01.15 Webinar Presentation by Prof. Nick Besley, entitled "Studying X-ray Absorption Spectroscopy With Q-Chem"
Registration: https://attendee.gotowebinar.com/register/3029800303148869889 Time: 1pm - 2pm EST Summary: The spectroscopy of core electrons has a long history and is used in many areas of research. The spectroscopy of core electrons offers a number of advantages over analogous techniques in the ultraviolet region. The spatially local nature of the core orbitals and large energy difference between core orbitals of different elements means that the spectroscopic techniques can provide an atom specific probe of electronic structure. Furthermore, in recent years there have been considerable advances in the quality and availability of X-ray sources, providing spectroscopy in the X-ray region with a richness in structure that can match more traditional spectroscopy in the ultraviolet region. Theoretical calculations play an important role in the analysis and interpretation of experimental spectra. This Webinar will focus on the calculation of x-ray absorption spectroscopy within the framework of time-dependent density functional theory (TDDFT). The additional factors that need to be considered, and problems encountered when computing x-ray absorption spectroscopy compared to a TDDFT calculation to determine valence excited states will be discussed and the solutions available in the Q-Chem software will be described.NOTE THAT E-MAIL ADDRESSES HAVE BEEN MODIFIED!!!
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