arXiv subjects

Andréi Zaitsevskii

Publications and source records attributed to Andréi Zaitsevskii.

5 recordsLinked to original sources

arXiv2024

Optical cycling in charged complexes with Ra-N bonds

The extension of laser cooling and trapping techniques to polyatomic molecular ions would have advanced scientific applications such as search of physics outside of the Standard Model, ultracold chemistry etc. We apply the Fock space relativistic coupled cluster method to study low-lying electronic states of molecular ions with Ra--N bonds, namely RaNCH$^+$, RaNH$^+_3$ and RaNCCH$^+_3$. Prospects of laser cooling of these species are estimated, and the peculiarities of unpaired-electron distributions are analyzed from the point of view of the molecular electronic structure. RaNH$^+_3$ and RaNCCH$^+_3$ are the first symmetric top molecular ions expected to be suitable for direct laser cooling.

physics.atom-ph↗

arXiv2023

Ab initio study of electronic states and radiative properties of the AcF molecule

Relativistic coupled-cluster calculations of the ionization potential, dissociation energy, and excited electronic states under 35,000 cm$^{-1}$ are presented for the actinium monofluoride (AcF) molecule. The ionization potential is calculated to be IP$_e=48,866$ cm$^{-1}$, and the ground state is confirmed to be a closed-shell singlet and thus strongly sensitive to the $\mathcal{T}$,$\mathcal{P}$-violating nuclear Schiff moment of the Ac nucleus. Radiative properties and transition dipole moments from the ground state are identified for several excited states, achieving an uncertainty of $\sim$450 cm$^{-1}$ for the excitation energies. For higher-lying states that are not directly accessible from the ground state, possible two-step excitation pathways are proposed. The calculated branching ratios and Franck-Condon factors are used to investigate the suitability of AcF for direct laser cooling. The lifetime of the metastable $(1)^3Δ_1$ state, which can be used in experimental searches of the electric dipole moment of the electron, is estimated to be of order 1 ms.

physics.atom-ph↗

arXiv2022

Generalized relativistic small-core pseudopotentials accounting for quantum electrodynamic effects: construction and pilot applications

A simple procedure to incorporate one-loop quantum electrodynamic (QED) corrections into the generalized (Gatchina) nonlocal shape-consistent relativistic pseudopotential model is described. The pseudopotentials for Lu, Tl, and Ra replacing only inner core shells (with principal quantum numbers $n\le 3$ for the two former elements and $n\le 4$ for the latter one) are derived from the solutions of reference atomic SCF problems with the Dirac-Coulomb-Breit Hamiltonian to which the model Lamb shift operator added. QED contributions to atomic valence excitation energies evaluated at the SCF level are demonstrated to exceed the errors introduced by the pseudopotential approximation itself by an order of magnitude. Pilot applications of the new model to calculations of excitation energies of two-valence-electron atomic systems using the intermediate-Hamiltonian relativistic Fock space coupled cluster method reformulated here for incomplete main model spaces are reported. Implications for high-accuracy molecular excited state calculations are discussed.

physics.atom-ph↗

arXiv2021

Global and local approaches to population analysis: bonding patterns in superheavy element compounds

Relativistic effective atomic configurations of superheavy elements Cn, Nh and Fl and their lighter homologues (Hg, Tl and Pb) in their simple compounds with fluorine and oxygen are determined using the analysis of local properties of molecular Kohn-Sham density matrices in the vicinity of heavy nuclei. The difference in populations of atomic spinors with the same orbital angular momentum and different total angular momenta is demonstrated to be essential for understanding the peculiarities of chemical bonding in superheavy element compounds. The results are fully compatible with those obtained by the relativistic iterative version of conventional projection analysis of global density matrices.

physics.chem-ph↗

arXiv2020

Towards High Performance Relativistic Electronic Structure Modelling: The EXP-T Program Package

Modern challenges arising in the fields of theoretical and experimental physics require new powerful tools for high-precision electronic structure modelling; one of the most perspective tools is the relativistic Fock space coupled cluster method (FS-RCC). Here we present a new extensible implementation of the FS-RCC method designed for modern parallel computers. The underlying theoretical model, algorithms and data structures are discussed. The performance and scaling features of the implementation are analyzed. The software developed allows to achieve a completely new level of accuracy for prediction of properties of atoms and molecules containing heavy and superheavy nuclei.

physics.comp-ph↗