Relativistic coupled-cluster calculations

Seth, M., Cooke, F., Pehssier, M., Heully J.-L. and Schwerdtfeger, P. (1998) The Chemistry of the Superheavy Elements II. The Stability of High Oxidation States in Group 11 Elements. Relativistic Coupled Cluster Calculations for the Fluorides of Cu, Ag, Au and Element 111. Journal of Chemical Physics, 109, 3935—3943. 

On the other hand, Gold shows large relativistic effects (the Gold maximum — see eg. [21]). In fact, it has been explicitly demonstrated that for Au relativistic and arc-effects are nonadditive [22]. This is most obvious for its electron affinity While a nonrelativistic Cl-calculation [23] gives a value of 1.02 eV and a fully relativistic Coupled-Cluster calculation [22] yields 2.28 eV, the corresponding nonrelativistic and relativistic Hartree-Fock values are 0.10 eV [22] and 0.67 eV, respectively. Thus immediately the question arises to which extent the GGA s failure for metallic Au is due to the neglect of relativistic arc-contributions in Exc[n. ... 

M. Seth, P. Schwerdtfeger, M. Dolg, The chemistry of the superheavy elements. I. Pseudopotentials for 111 and 112 and relativistic coupled cluster calculations for... 

Figure 3. Relativistic Dirac-Hartree-Fock (DHF) and experimental (Exp.) term energies of LSI levels arising from the ns np configuration of the group 4 elements (J=0 solid lines, J=1 dotted lines, J=2 dashed lines). The experimental result for Eka-Pb actually corresponds to the result of a high level relativistic coupled-cluster calculation [79]. The corresponding results for the nonrelativistic P, and S states (dot-dashed lines) were obtained from Hartree-Fock (HF) calculations.

Relativistic coupled-cluster calculations based on the Dirac-Coulomb-Breit Hamiltonian (CCSD) including dynamical correlations (EHav et al. 1995) reverted to the 6d 7s configuration as the ground state of Rf Here, the 6d7s 7p state is 0.274 eV above the ground state. 

E. llyabaev, U. Kaldor. Relativistic coupled-cluster calculations for open-shell atoms. Phys. Reo. A, 47(1) (1993) 137-142. 

M. Pempointner, P. Schwerdtfeger, B. A. Hess. The nuclear quadmpole moment of Cs Accurate relativistic coupled cluster calculations for CsF within the point-charge model for nuclear quadmpole moments. /. Chem. Phys., 108 (1998) 6739-6747. 

Thierfelder, C., and Schwerdtfeger, P, Phys. Rev. A 79, 032512, 2009. Relativistic coupled-cluster calculations,... 

Pershina, V., Borschevsky, A., Eliav, E., and Kaldor, U., / Chem. Phys. 128, Q/MJan, 2008. Relativistic coupled-cluster calculations. 

Seth, M., Cooke, F., Schwerdtfeger, P., Heully, J.-L., Pelissier, M. The chemistry of the superheavy elements. II. The stability of high oxidation states in group 11 elements Relativistic coupled cluster calculations for the di-, tetra- and hexafluoro metallates of Cu, Ag, Au, and element 111. J. Chem. Phys. 109, 3935-3943 (1998)... 

S. R. Hughes and U. Kaldor, Relativistic coupled cluster calculations for closed shell atoms, Chem. Phys. Lett. 194, 95 (1992) The coupled cluster method with full inclusion of single, double and triple excitations applied to high sectors of the fock space, ibid. 204, 339 (1993) Fock-space coupled-cluster method The (1,2) sector, Phys. Rev. A 47, 4705 (1993) The Fock-space coupled cluster method Electron affinities of the five halogen elements with consideration of triple excitations, J. Chem. Phys. 99, 6773 (1993) The coupled cluster method in high sectors of the Fock space, Intern. J. Quantum Chem. 55, 127 (1995). 

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