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.
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