Physical Chemistry Division present
PhysChem Webinar Series -2
15 July 2020 1-2.30pm AEST
The formal one hr session will be followed by 30 min informal breakout sessions where you can have a virtual afternoon chat with other community members.
Speakers: Sarah L Masters (University of Canterbury) and Peter Krause (Curtin University)
Utilising the combined power of theory and experiment to understand the quirks of molecular structure
Sarah L. Masters (University of Canterbury)
The diversity of chemistry yields molecules and materials that can still surprise us. Many structures are counter-intuitive, and may be poorly predicted by computational methods. Nevertheless, the determination of such structures, the key to understanding properties, remains a core enabling technique for the support of synthetic chemistry. Molecular imaging using gas electron diffraction (GED) provides a mechanism to determine gaseous structures without the distorting effects of intermolecular interactions. Such experimentally determined gas-phase structures are used by chemists to gain further insight into chemical and physical properties of molecules and into chemical reactions, thermodynamics and mechanisms of processes. Structural data for model systems are also vital for theoreticians, who can use the information to gauge the accuracy of new computational methods.
This presentation will introduce the technique and outline an application of the technology, discussing the rather tricky study of tris(chloromethyl)amine. I’ll outline an enduring story of a low-frequency, large-amplitude vibrational mode and the challenges we faced as we solved the structure.
I Psi with my little eye: version 1.4
Peter Kraus (Curtin University)
I will give a short introduction into Psi4 – an open-source Python-driven quantum mechanics package. The focus of the talk will be on the upcoming Psi4 1.4 release, why I started using Psi4, and why I think you should use it too. I will present a quick overview of the work I have been doing with Psi4: structure prediction to complement rotational spectroscopy; benchmarking of density functionals; looking at non-covalent interactions using wavefunction, density functional, and symmetry-adapted perturbation theories; and implementing basis set extrapolation and focal-point methods.
Cost:
Free for RACI and reciprocal society members - (Reciprocal society members - Contact [email protected] for further details)
$10 for Non-Members
If you are not a RACI but would like to join (from $25 for student members), please click here for more information.
How to Connect
The Zoom link will be emailed to you closer to the event date.
For further information, please contact Event Organiser Laura McKemmish
If you are not an RACI Member, or do not have an RACI account, you will need to create one in the sign in area to register for this event.