Zobrazeno 1 - 10
of 91
pro vyhledávání: '"Zaitsevskii, Andrei"'
An efficient approach to calculate approximate pure-state and transition reduced density matrices in the framework of the multireference relativistic Fock-space coupled cluster (FS CC) theory is proposed. The method is based on the effective operator
Externí odkaz:
http://arxiv.org/abs/2408.12546
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 cou
Externí odkaz:
http://arxiv.org/abs/2312.02732
Autor:
Oleynichenko, Alexander V., Lomachuk, Yuriy V., Maltsev, Daniil A., Mosyagin, Nikolai S., Shakhova, Vera M., Zaitsevskii, Andrei, Titov, Anatoly V.
A method to simulate local properties and processes in crystals with impurities via constructing cluster models within the frame of the compound-tunable embedding potential (CTEP) and highly-accurate {\it ab initio} relativistic molecular-type electr
Externí odkaz:
http://arxiv.org/abs/2310.09240
Autor:
Skripnikov, Leonid V., Oleynichenko, Alexander V., Zaitsevskii, Andréi, Mosyagin, Nikolai S., Athanasakis-Kaklamanakis, Michail, Au, Mia, Neyens, Gerda
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
Externí odkaz:
http://arxiv.org/abs/2305.06932
Publikováno v:
Mol. Phys. e2236246 (2023)
The tiny-core generalized (Gatchina) relativistic pseudopotential (GRPP) model provides an accurate approximation for many-electron Hamiltonians of molecules containing heavy atoms, ensuring a proper description of the effects of non-Coulombian elect
Externí odkaz:
http://arxiv.org/abs/2304.13435
Publikováno v:
Int. J. Quantum Chem., e27077, 2022
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 inne
Externí odkaz:
http://arxiv.org/abs/2208.12296
Publikováno v:
Chem. Phys. Lett. 793, 139448 (2022)
We estimate the effect of the tensor parity nonconserving (PNC) interaction in the $^{181}$TaO$^+$ molecular cation. It can be used to probe the unknown quadrupole distribution of the neutrons inside the Ta nucleus. To this end, we evaluate the const
Externí odkaz:
http://arxiv.org/abs/2202.08741
Publikováno v:
Nonlinear Phenomena in Complex Systems, V. 20(2), P. 177 (2017)
A new iterative version of population projection analysis is formulated and applied to determine relativistic effective atomic configurations of superheavy elements Cn and Fl and their lighter homologues (Hg and Pb) in the molecules of their fluoride
Externí odkaz:
http://arxiv.org/abs/2112.05187
Global and local approaches to population analysis: bonding patterns in superheavy element compounds
Autor:
Oleynichenko, Alexander V., Zaitsevskii, Andréi, Romanov, Stepan, Skripnikov, Leonid V., Titov, Anatoly V.
Publikováno v:
Chem. Phys. Lett. V. 695, P. 63-68 (2018)
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-
Externí odkaz:
http://arxiv.org/abs/2112.04738
Autor:
Oleynichenko, Alexander V., Skripnikov, Leonid V., Zaitsevskii, Andréi V., Flambaum, Victor V.
The AcOH${}^+$ molecular ion is identified as a prospective system to search for $\mathcal{CP}$-violation effects. According to our study AcOH${}^+$ belongs to the class of laser-coolable polyatomic molecular cations implying the large coherence time
Externí odkaz:
http://arxiv.org/abs/2112.02307