Abstract
The application of ab initio techniques to molecular electronic structure has enabled the quantum chemist to make reliable predictions of molecular geometries and spectroscopic properties, to calculate excitation and ionization energies, and to characterize transition states and energy barriers in chemical reactions Investigations of the electronic properties of molecules containing heavier atoms (such as transition-metal or actinide compounds) has been hampered by (1) the increase in computational effort (by roughly N4) with the number of electrons (N) in heavier atoms and (2) the importance of relativistic effects, even on valence electrons, with increasing Z.
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References
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P. J. Hay, “Electronic States of UF6,” in preparation.
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© 1983 Plenum Press, New York
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Hay, P.J. (1983). Electronic Structure of Molecules Using Relativistic Effective Core Potentials. In: Malli, G.L. (eds) Relativistic Effects in Atoms, Molecules, and Solids. NATO Advanced Science Institutes Series, vol 87. Springer, Boston, MA. https://doi.org/10.1007/978-1-4613-3596-2_15
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DOI: https://doi.org/10.1007/978-1-4613-3596-2_15
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