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- Eduard Matito, Pedro Salvador, Jacek Styszyński
- Physical chemistry chemical physics : PCCP
- 2013

In this paper we present benchmark results for isoelectronic metal carbonyl complexes of the groups 11 and 12 of the periodic table. The focus is on the geometry, vibrational frequencies, bond… (More)

A benchmark study of a number of four‐component relativistic correlation methods is presented. Bond lengths, harmonic frequencies, and dissociation energies of the molecules HF, HCl, HBr, HI, and HAt… (More)

The MOLFDIR package of programs is used to perform fully relativistic all-electron Dirac-Fock and Dirac-Fock-Breit calculations for the the XeFn (n = 1, 2, 4, 6) molecules assuming experimental… (More)

Ground-state energies of He, Be, and Ne isoelectronic series have been calculated. The Dirac–Hartree–Fock energy values have been corrected by adding Breit, vacuum polarization, self-energy, nuclear… (More)

Ab initio all‐electron fully relativistic Dirac–Fock–Breit calculations are reported for ThF4 assuming the experimental tetrahedral geometry with the Gaussian nuclear model for the Th and F nuclei.… (More)

The multiconfiguration Dirac-Fock method is applied to calculate the ground-state energies of two-electron atoms including radiative corrections and correlation relativistic cross-term contributions.… (More)

- Jacek Styszyński
- 2010

Inclusion of relativistic effects is required for proper description of atomic and molecular properties, when electrons approach the region of space with high potential energy near the nuclei. The… (More)

- Jacek Styszyński
- 2008

Relativistic N-electron Hamiltonian can be written as a sum of the one electron Dirac Hamiltonians for an electron moving in the external field of nucleus, the Coulomb repulsion potential energy… (More)

Abstract Relativistic algebraic calculations were performed to study relativistic effects on bond lengths, harmonic frequencies and dissociation energies of the hydrogen astatide. The core–valence… (More)

Ab initio accurate all-electron relativistic molecular orbital Dirac–Fock self-consistent field calculations are reported for the linear symmetric XeF2 molecule at various internuclear distances with… (More)