relativistic electronic structure calculations


	The research project aims to develop, implement and apply new tools for relativistic calculations on excited electronic states and electronic transition properties for molecules containing heavy-element atoms and low-lying states of superheavy-element (transactinide) compounds within the spin-dependent core pseudopotential model

We would like to achieve at


	adequate description of the interplay of relativistic effects (including magnetic interactions, possibly huge) and electron correlations, (at least approximate) size extensivity, applicability to wide area of molecular geometries (including avoided crossing regions), possibility to go beyond the adiabatic approximation.

General approaches employed:


	the relativity is incorporated through shape-consistent relativictic core pseudopotentials, the valence many-electron problem is solved via constructing a quasirelativistic state-selective effective Hamiltonian, employing the many-body multipartitioning perturbation theory (MPPT; Zaitsevskii and Malrieu 1997), exploiting the advantages of the non-relativistic symmetry as far as possible, transition properties are evaluated by means of the perturbative construction of transition density matrices two-component density functional theory and combined many-body / DFT schemes are used to explore the ground states of superheavy element compounds

Applications:


	excited states of heteronuclear alkali diatomics (Pazyuk et al. 1999, Ferber et al. 2000, Zaitsevskii et al. 2005, Klincare et al. 2007) radiative lifetimes of excited states and absorption intensities in I-containing molecules (Zaitsevskii et al. 1999 , Zaitsevskii et al. 2000, Zaitsevskii and Teichteil 2002, Adamson et al. 2007a, 2007b, Astapenko et al. 2007, Adamson et al. 2010) radiative properties of small molecules of other heavy elements (Te₂, Zaitsevskii et al. 2001; AuH and Au₂, Itkin and Zaitsevskii 2002, 2003, Au₃, Rusakov and Zaitsevskii 2008) evaluation of rotational and magnetic couplings between relativistic adiabatic electronic states (Zaitsevskii et al. 2002) relativistic pseudopotential / two-component DFT calculations on ground states of heavy transition metal compounds (Avdei et al. 2006) and clusters (Rusakov et al. 2007), E112 (eka-Hg) and E114 (eka-lead) containing systems (Zaitsevskii et al. 2006, Rykova et al. 2006, Petrov et al. 2009, Zaitsevskii et al. 2009, Zaitsevskii et al. 2010 a, b)

The project is partially supported by the Russian Foundation for Basic Researches under the Grants no 09-03-00655-a and 09-03-12255-ofi-m

Address for correspondence: zaitsevskii@kintech.ru