Abstract

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Chemical Implications of Spin

I-09

Chemical Implications of Spin


Leticia González1*

1Institute of Theoretical Chemistry, University of Vienna, Währingerstr. 17, 1090 Vienna, Austria

Spin has important theoretical implications and many practical applications across different scientific disciplines. Spin is an intrinsic property of electrons but also of the nuclei. Two topics related with nuclear and electron spin, respectively, will be introduced in this presentation. In the first case, a theoretical suggestion to separate nuclear spin isomers in a polyatomic molecule using ultrashort laser pulses and concepts from pump-probe spectroscopy will be presented [1,2]. To this aim, model wave packet simulations in reduced dimensionality in a push-pull molecular system have been employed. In the second case, electronic spin transitions are modelled to investigate the role of intersystem crossing in the deactivation of DNA/RNA nucleobases and related species. The direct consequences of spin for DNA photostability and photodamage will be discussed. The latter simulations are done employing full dimensional ab initio molecular dynamics, where electronic transitions both mediated by non-adiabatic and spin-orbit couplings are allowed [3].

References:

[1] R. Obaid, D. Kinzel, M. Oppel, and L. González, J. Chem. Phys. 141, 164323, (2014)

[2] R. Obaid, D. Kinzel, M. Oppel, and L. González, Theoret. Chem. Acc. 134, 46, (2015)

[3] M. Richter, P. Marquetand, J. González-Vázquez, I. Sola, and L. González, J. Chem. Theory Comput. 7, 1253 (2011).