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Relativistic effects in atomic and molecular properties
Title Relativistic effects in atomic and molecular properties Par.title Relativistické efekty v atómových a molekulových vlastnostiach Author info Miroslav Iliaš, Vladimir Kelloe, Miroslav Urban Author Iliaš Miroslav 1975- (40%) UMBFP08 - Katedra chémie
Co-authors Kelloe Vladimir (30%)
Urban Miroslav (30%)
Source document Acta Physica Slovaca. Vol. 60, no. 3 (2010), pp. 259-391. - Bratislava : Slovak Academy of Sciences, 2010 Keywords electron correlation change of picture ionization potentials electron affinities dipole moments and polarizabilities nuclear quadrupole moments multiple bonds intermolecular interactions Language English Country Slovak Republic systematics 544.112 Annotation Prehľad základných princípov a metód relativistickej kvantovej chémie. We present an overview of basic principles and methods of the relativistic quantum chemistry. Practical aspects of different methods will be discussed stressing their capability of providing accurate predictions of molecular properties, particularly in species containing a heavy metal element. We will present a series of examples showing the importance of relativistic effects in a variety of molecular properties including electron affinities, ionization potentials, reaction and dissociation energies, electric, spectroscopic and other properties. It is possible to recognize a link between these properties and behaviour of materials in some cases. URL Link na plný text Public work category ABB No. of Archival Copy 16914 Repercussion category WANG, Dongqi - VAN GUNSTEREN, Wilfred F. - CHAI, Zhifang. Recent advances in computational actinoid chemistry. In Chemical society reviews. ISSN 0306-0012, 2012, vol. 41, no. 17, pp. 5836-5865.
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