Theoretical Studies of the Electronic Structure of

Authors: Nikolas Kaltsoyannis P Jeffrey Hay Jun Li JeanPhilippe Blaudeau Bruce E Bursten

Publish Date: 2010

Volume: , Issue: , Pages: 1893-2012

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Abstract

In this chapter we will present an overview of the theoretical and computational developments that have increased our understanding of the electronic structure of actinide–containing molecules and ions The application of modern electronic structure methodologies to actinide systems remains one of the great challenges in quantum chemistry indeed as will be discussed below there is no other portion of the periodic table that leads to the confluence of complexity with respect to the calculation of ground– and excited–state energies bonding descriptions and molecular properties But there is also no place in the periodic table in which effective computational modeling of electronic structure can be more useful The difficulties in creating isolating and handling many of the actinide elements provide an opportunity for computational chemistry to be an unusually important partner in developing the chemistry of these elements

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