5 papers · 1 filter
Is E112 a relatively inert element? Benchmark relativistic correlation study of spectroscopic constants in E112H and its cation
N. S. Mosyagin, T. A. Isaev, A. V. Titov
We report the first results of relativistic correlation calculation of the spectroscopic properties for the ground state of E112H and its cation in which spin-orbit interaction is…
Accounting for correlations with core electrons by means of the generalized relativistic effective core potentials: Atoms Hg and Pb and their compounds
N. S. Mosyagin, A. V. Titov
A way to account for correlations between the chemically active (valence) and innermore (core) electrons in the framework of the generalized relativistic effective core potential (…
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…