Events Calendar

 
Seminar

Higher-order non-linear and chiroptical molecular properties

Wednesday, 07 January 2015, 13:30-15:00
Talk given by Dr. Daniel H. Friese Centre for Theoretical and Computational Chemistry University of Tromsø, Norway A recursive code for the calculation of response functions to arbitrary order is to be presented which has been expanded to the treatment of single residues of response functions. With this code four- and five-photon absorption strengths can be treated in the framework of response theory for the first time. Besides theory and implementation this presentation will show also the post-processing of the calculated absorption matrix elements through rotational averaging and the formation of absorption cross sections. This yields the complete generalization of response theory for the treatment of multiphoton absorption to any order. This is of special interest as five-photon absorption has been realized experimentally for the first time in 2013. The code offers the opportunity to be connected to embedding models like PE or PCM. A series of applications to several push-pull substituted chromophores, namely centro-symmetric ones, is shown in order to study the symmetry behaviour of higher-order multiphoton absorption. It is found that the absorption behaviour for all orders of multiphoton absorption is about the same for non-centrosymmetric molecules while there are distinct symmetry selection rules for centrosymmetric molecules where the absorption properties can be divided into "even"- and "odd"-photon absorption. Besides the treatment of multiphoton absorption also the first approach for the treatment of two-photon circular dichroism with coupled cluster theory is being presented both with the fundamental theory and first applications.
This event is part of the eventgroup INT Talks
Speaker
Dr. Daniel H. Friese

Universität Tromso/
Centre for Theoretical and Computational Chemistry
Organizer
Prof. Willem Klopper
Institut für Nanotechnologie
KIT
Karlsruhe
Mail: willem klopper does-not-exist.kit edu
Targetgroup
Interested / Everyone
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