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- W3158511272 endingPage "214" @default.
- W3158511272 startingPage "183" @default.
- W3158511272 abstract "There has been an increasing interest in the understanding of the chemistry of heavy atoms such as the transition d-metal, lanthanides, and actinide elements because of their potential application in science. In this context, the geometries, electronics structures, spectroscopic data (such as NMR parameters, IR and Raman vibrational modes), and the kinetics and thermodynamics of several processes are important molecular descriptors to be evaluated theoretically and assist the experimentalists in the search for new molecular complexes. Moreover, when heavy atoms are present in the compounds, there is an intrinsic difficulty in the theoretical prediction of molecular properties with satisfactory accuracy. This is mainly due to the incompleteness of the basis set used for these heavy atoms and, in most cases, the relativistic effects. Thus, this chapter addresses the basis sets for heavy elements with a focus on the understanding of transition d-metal with the potential biological application." @default.
- W3158511272 created "2021-05-10" @default.
- W3158511272 creator A5015029570 @default.
- W3158511272 creator A5022175076 @default.
- W3158511272 creator A5052403725 @default.
- W3158511272 creator A5072997561 @default.
- W3158511272 date "2021-01-01" @default.
- W3158511272 modified "2023-09-25" @default.
- W3158511272 title "Basis Sets for Heavy Atoms" @default.
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