Relativistic DFT calculations

ADF (we tested Version 1999.02) stands for Amsterdam density functional. This is a DFT program with several notable features, including the use of a STO basis set and the ability to perform relativistic DFT calculations. Both LDA and... 

Stein, M., van Lenthe, E., Baerends, E. J. and Luhitz, W. (2001b) Relativistic DFT calculations of the paramagnetic intermediates of [NiFe] hydrogenase. Implications for the enzymatic mechanism./. Am. Chem. Soc. (in press). 

The paramagnetic Ni-C state is a part of the catalytic cycle and has the redox state Ni(III)Fe(II). Hall et al. proposed that the ligand X in Ni-C is an H atom and one of the cysteine residues is protonated, based on a comparison between their DFT study and experimental data.51,62-64 Other groups have come to the same conclusion.51,52,55 Recently, however, Stein et al. have stated a slightly different opinion. Based on g- and hyperfme-tensor experimental data and their relativistic DFT calculations, Stein et al. conclude that Ni-C has no protonated cysteine residue.38... 

Stein M, Lubitz W (2004) Relativistic DFT calculation of the reaction cycle intermediates of [NiFe] hydrogenase a contribution to understanding the enzymatic mechanism. J. Inorg. Biochem. 

In a quasirelativistic Hartree-Fock study of Te shifts in a number of tellurium compounds [47], SFR effects were relatively small even for the absolute shieldings and further cancelled out in the relative shifts. The same was foxuid in scalar relativistic DFT calculations [5,42,118]. Third-order SO effects, which were also considered in [47], were significant for shieldings but again largely cancelled for relative shifts. This confirms that HAHA SO effects on... 

Theoretical studies of the heteronuclear bimetallic PtM (M = Cu, Ag, Au) clusters are relatively scarce [104,122,123]. Previous calculations by Dai et al. [104] reveal that the ground state of the cationic PtAu" cluster is with a valence electron configuration of 1ct 2ct 17i" 1ti" 15 25. Similarly, present relativistic DFT calculations show that these cationic bimetallic clusters PfM (M = Cu, Ag, Au) have the same ground states of... 

Relativistic DFT calculations indicate that the ground-state structures G, H, I, and K of heteronuclear carbene clusters are almost isoenergetic with their isomers Gl, HI, II, and K1 (Fig. 17), and corresponding interconversion barriers generally are small as shown in Table 7. Therefore, both closed and unclosed forms of PtMCH2 (M = Cu, Ag, Au, Rh) in Fig. 17 can be served as reactive precursors to the reactions of the heteronuclear bimetallic clusters with ammonia. Owing to similarity of the reactive precursors for PtMCH2 (M = Cu, Ag, Au), it can be expected that they exhibit similar reactivity toward NH3 as observed experimen-taUy [18]. 

Relativistic DFT calculations on the solids PbO, PbS04, and Pb02 resulted in a standard emf for the lead storage cell of 2.13 V, quite close to the true value 2.11 V, whereas when relativistic effects were omitted, the calculation gave an emf of only 0.39 V [R. Ahuja et al., Phys. Rev. Lett., 106, 018301 (2011)]. 

The DKH approach allows relativistic all-electron DFT calculations to be performed using the traditional PDA and GGA approximations, as well as meta-GGA and hybrid density functionals. Slater-type basis sets were used in the relativistic DFT calculations, based on the ZORA Hamiltonian and applied for heavy metals and their surfaces [562,563]. 

Relativistic DFT calculations of /cru> foRu and /ruSii couplings in [Ru(CN)6], Ru04 [Ru(SnCl3)5Cl]" respectively have been performed by Bagno and Bonchio, and quite good agreement has been observed between the computed and experimental /cru and /ruSh values but not in the case of... 

Relativistic DFT calculations of extraordinarily large /ptTi couplings have been performed by Le Guennic et for two series of [PtTl] complexes and the... 

Relativistic DFT calculations have been performed for the noble metal dimers Cu2 and Au2 as well as for the transition metal compounds Fe2 and FeO. Separation energies, equihbrium separations, and the oscillator frequency are compared non-relativistic versus relativistic, all electron versus pseudo-potential and LDA versus GGA results. 

Ab initio calculations with the help of finite perturbation theory on relativistic effects have recently been done by Nakatsuji et al. Relativistic DFT calculations on chemical shifts were performed by Malkin et al. ... 

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