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The University of Southampton

Into the looking glass and what the Quantum Chemist found there Seminar

4 September 2012
Building 35, room 1005

For more information regarding this seminar, please email Chris Skylaris at .

Event details

Seminar from the Computational Modelling Group

The interaction of chiral molecules with polarized light in absorption, scattering, and refraction may be used to determine the "handedness" of an enantiomerically pure sample, provided sufficient details about the corresponding circular dichroism, scattering intensity differences, and birefringences are known a priori. The theoretical prediction of such properties, however, is a difficult task because of their delicate dependence on a variety of intrinsic and extrinsic factors, including the modeling of electron correlation effects, vibrational/temperature dependence, solvent perturbations, etc. Over the last several years, our group has investigated the ability of state-of-the-art coupled cluster methods to provide accurate and reliable chiro-optical properties such as circular dichroism spectra, optical rotation, and Raman vibrational optical activity, and this talk will discuss our recent progress in this area. In particular, we will discuss the current capabilities of ab initio response theory for predicting optical activity, the impact of molecular vibrations, and the especially challenging, but ubiquitous problem of solvation.

An event from our Computational Modelling Group

Bringing together Southampton university researchers using applied Computational Modelling to support the understanding and advancement of physical and natural sciences, engineering, medicine, economy, society, psychology.

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Speaker information

Professor Daniel Crawford, Department of Chemistry, Virginia Tech, VA USA. Theoretical Chemistry

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