The Milestones of the Quantum Chemical Group in Bratislava

Page: 376

I. Černušáka, M. Urbana, V. Kellöa, and J. Nogab

a Department of Physical and Theoretical Chemistry, Faculty of Natural Sciences, Comenius University, Bratislava, b Department of Inorganic Chemistry, Faculty of Natural Sciences, Comenius University, Bratislava

Keywords: ab initio calculations, correlation energy, intermolecular interactions, chemical reactivity, SN2 reaction

 

In this article, we present a short review of the beginnings and progress of theoretical chemistry in Slovakia between late 60s and early 90s of the previous century. Particularly, the role of the Bratislava group, its cooperation with Prague colleagues and the contribution to the development and implementation of many-body methods for the calculation of correlation energy is described. Among the applications in the calculations of molecular properties, intermolecular interactions and chemical reactivity, a very successful contribution of this group to the topic of bimolecular substitution reactions (SN2) in the gas phase is discussed.

 

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