Scalar relativistic and spin-orbit effects in closed-shell superheavy-element monohydridesThierfelder, C., Schwerdtfeger, P., Koers, A., Borschevsky, A. & Fricke, B., Aug-2009, In : Physical Review A. 80, 2, 10 p., 022501.
Research output: Contribution to journal › Article › Academic › peer-review
Relativistic and electron correlation effects are investigated for the closed-shell superheavy-element monohydrides RgH, 112H(+), 113H, 114H(+), 117H, 118H(+), 119H, and 120H(+). Periodic trends are discussed by comparing the calculated properties to the ones for the lighter elements. The size of the relativistic effects varies considerably between the different molecules with the s-block elements being dominated by scalar relativistic effects and the p-block elements dominated by spin-orbit effects. In most cases, relativistic effects are more important than electron correlation effects and both are nonadditive as one expects. 120H(+) behaves in a counterintuitive way as it shows a relativistic bond-length expansion together with a large relativistic decrease in the dissociation energy. The reason behind this anomalous behavior is due to the relativistically diminished valence-7d participation in the 120-H bond.
|Number of pages||10|
|Journal||Physical Review A|
|Publication status||Published - Aug-2009|
- COUPLED-CLUSTER CALCULATIONS, STATIC DIPOLE POLARIZABILITIES, DENSITY-FUNCTIONAL THEORY, ELECTRONIC-STRUCTURE, BASIS-SETS, MOLECULAR-PROPERTIES, HEAVIEST ELEMENTS, CHEMICAL-CHARACTERIZATION, SPECTROSCOPIC CONSTANTS, KINETIC BALANCE