The ab initio model potential method with the spin-free relativistic scheme by eliminating small components Hamiltonian

Details The ab initio model potential method with the spin-free relativistic scheme by eliminating small components Hamiltonian The ab initio model potential method with the spin-free relativistic scheme by eliminating small components Hamiltonian

Apr 2001

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2001jchph.114.6000m&link_type=abstract

Journal of Chemical Physics, Volume 114, Issue 14, pp. 6000-6006 (2001).

Physics

Chemical Physics

8

Relativistic And Quantum Electrodynamic Effects In Atoms And Molecules, Ab Initio Calculations, Coupled-Cluster Theory, Self-Consistent-Field Methods, Rotation, Vibration, And Vibration-Rotation Constants

Scientific paper

A relativistic ab initio model potential (AIMP) for Pt, Au, and Hg atoms has been developed using a relativistic scheme by eliminating small components (RESC) in which the 5p, 5d, and 6s electrons are treated explicitly. The quality of new RESC-AIMP has been tested by calculating the spectroscopic properties of the hydrides of these elements using the Hartree-Fock and coupled cluster with singles and doubles (CCSD) methods. The agreement with reference all-electron RESC calculations is excellent. The RESC-AIMP method is applied successfully in the investigation of the spectroscopic constants of Au2 and Hg2 using the CCSD method with a perturbative estimate of the contributions of triples. The ground state of Pt2 is also determined by RESC-AIMP with the second-order complete active space perturbation method. The results show that scalar relativistic effects on the valence properties are well described by the RESC-AIMP method. The effect on the basis set superposition error on the spectroscopic constants is also examined.

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