Relativistic Pseudopotential Calculations

Pyykko, P. and Stoll, H. (2000) Relativistic pseudopotential calculations, 1993-June 1999. in R.S.C. Specialist Periodical Reports, Chemical Modelling, Applications and Theory, Vol. 1, pp. 239-305. 

A comparison of different methods was undertaken for the hydride of element 111 (Seth et al. 1996). The conclusion of this study was that Dirac-Fock calculations, all-electron DKH calculations and relativistic pseudopotential calculations give very similar results, showing that relativistic effects are also well described in the more approximate methods. A large relativistic bond length contraction of about 50 pm was found, which makes the bond length of (111)H even slightly shorter than that of AuH, which is 152.4 pm, with a relativistic effect of the order of 20 pm (see Kaldor and Hess 1994). 

Relativistic Pseudopotential Calculations for Electronic Excited States... 

Runeberg N, Pyykkd P (1998) Relativistic pseudopotential calculations on Xe2, RnXe, and Rn2 the van der Waals properties of radon. Int J Quantum Chem 66 131-140... 

Smirnov BM (1993) Mechanisms of melting of rare gas solids. Physica Scripta 48 483-486 Runeberg N, Pyykko P (1998) Relativistic pseudopotential calculations on Xe2, RnXe, and Ru2 the van der Waals properties of radon. Int J Quantum Chem 66 131-140 Batsanov SS (1998) Some characteristics of van der Waals interaction of atoms. Russ J Phys Chem 72 894-897... 

While many organometallic dusters with interstitial atoms are known, the detailed nature of the bonding of these interstitial atoms, usually H, B, C, N, P, Si, Ge, etc., with the metal atoms of the duster has been ad essed in very few theoretical studies. [239, 248, 250, 283] In a comparative relativistic DV-Xa investigation [239, 2M] on a series of octahedral duster ions [(R3P)Au] X ", where Xj = B, X2 = C, and X3 = N, it was shown that the central atom formally takes up electrons that would otherwise reside in energetically unfavorable molecular orUtals. In this way, the central atom contributes to the stabilization of the duster by forming radial bonds to the Au atoms. This has also been found in quasi-relativistic pseudopotential calculations on ligand fiee, element centered gold dusters. [285]... 

By far the majority of relativistic pseudopotential calculations include only the spin-free pseudopotential at the SCF stage, and add the spin-orbit potential afterwards if they add it at all. There are a few where both the spin-free and spin-orbit effects are included at the SCF stage and the calculations performed with double-group symmetry, just like four-component calculations. 

Figure 7 Dissociation energies of the lanthanide monoxides from quasi-relativistic pseudopotential calculations for the 4f"(T (SC I) and 4f (SC II) superconfigurations in comparison to experimental data (exp) ...

---