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SEMINAR: First-Principles Computational Thermochemistry: Theory and Applications

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Today's date is Saturday, December 07, 2019
First-Principles Computational Thermochemistry: Theory and Applications Other events...
During the past decade, computational chemistry has had an increasingly important impact on almost all branches of chemistry as a new approach for solving chemical problems at the molecular level and in obtaining information that is not accessible by experiment (e.g. in investigations involving transient, reactive, toxic, rare, or hypothetical species).

Theoretical methods have now been refined to the point where, for medium-sized systems with up to ~50 non-hydrogen atoms, they can determine very accurate molecular structures, reaction energies, barrier heights, spectroscopic constants and electrical properties.

First-principles thermochemical methods, such as Wn theories,1 combine large-scale electronic structure calculations with sophisticated extrapolation techniques to achieve unprecedented accuracies in thermochemical predictions. I will briefly review the Wn theories and show that they can reproduce the most accurate experimental thermochemical data with a 2σ uncertainty of under 1 kJ mol–1.1 For spectroscopic constants, Wn methods afford predictions with near-spectroscopic accuracy (i.e. 2σ uncertainty of ~1 cm–1).2 I will also present recent theoretical advances that extend the applicability of these theories to larger systems.3 Finally, some illustrative applications to water clusters,4 water-catalyzed proton-transfers,5 DNA bases,3 amino acids,6 tetrapeptides,7 corannulene8 and C60 will be given.
Speaker(s) Dr Amir Karton
Location Physics, Seminar Room 2.15
Contact Adia Yu <adia.yu@uwa.edu.au>
Start Wed, 09 Oct 2013 16:00
End Wed, 09 Oct 2013 17:00
Submitted by Adia Yu <adia.yu@uwa.edu.au>
Last Updated Wed, 25 Sep 2013 10:33
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