5 papers
Accounting for Breit interaction in actinide and superheavy element compounds: 1. General remarks
A. N. Petrov, N. S. Mosyagin, A. V. Titov +1
The incorporation of the Breit interaction in atomic and molecular calculations is discussed in the framework of four-component all-electron and two-component relativistic effectiv…
GRECP/5e-MRD-CI calculation of the electronic structure of PbH
T. A. Isaev, N. S. Mosyagin, A. V. Titov +2
The correlation calculation of the electronic structure of PbH is carried out with the Generalized Relativistic Effective Core Potential (GRECP) and MultiReference single- and Doub…
GRECP/RCC calculation of the spectroscopic constants for the HgH molecule and its cation
N. Mosyagin, A. Titov, E. Eliav +1
Generalized relativistic effective core potential (GRECP) calculations of spectroscopic constants of the HgH molecule ground and low excited states and the HgH+ cation ground state…
Comment on "Accurate relativistic effective potentials for the sixth-row main group elements" [J.Chem.Phys. 107, 9975 (1997)]
N. Mosyagin, A. Titov
Critical remarks in respect to the Generalized Relativistic Effective Core Potential in the recent article of S.A.Wildman at al. are discussed and shown to be incorrect.
All-electron Dirac-Coulomb and RECP calculations of excitation energies for mercury atom with combined CI/MBPT2 method
N. Mosyagin, M. Kozlov, A. Titov
Calculations of transition energies between low-lying states of mercury atom are performed in the frame of combined CI/MBPT2 method. Results of all-electron relativistic calculatio…