# SHAPE-CONSISTENT RELATIVISTIC EFFECTIVE POTENTIALS OF SMALL ATOMIC CORES

@inproceedings{Mosyagin2010SHAPECONSISTENTRE, title={SHAPE-CONSISTENT RELATIVISTIC EFFECTIVE POTENTIALS OF SMALL ATOMIC CORES}, author={Nikolai S. Mosyagin and Andr{\'e}i V. Zaitsevskii and Anatoly V. Titov}, year={2010} }

Relativistic effective core potential (RECP) models for electronic structure calculations of atoms, molecules, clusters, and solids, satisfying the shape-consistence (norm conservation) requirement are presented and analyzed. To attain a high accuracy of predicting various physical properties with field-independent RECP models, both valence and subvalence (outer-core) electronic shells should be left for explicit treatment, so that only inner (“small”) electronic cores can be replaced by RECPs…

## 14 Citations

### First principle based modeling and interpretation of chemical experiments on superheavy element identification

- Physics
- 2015

. Our latest advances in studies of actinide and superheavy element (SHE) chemistry using the shape- consistent two-component small-core relativistic pseudopotential (RPP) method and two-component…

### Relativistic Fock Space Coupled Cluster Method for Many-Electron Systems: Non-Perturbative Account for Connected Triple Excitations

- ChemistrySymmetry
- 2020

The design and the first computer implementation of FS-RCC schemes with full and simplified non-perturbative account for triple excitations in the cluster operator are reported, indicating that the breakthrough in accuracy and predictive power of the electronic structure calculations for heavy-element compounds can be achieved.

### Finite-Field Calculations of Transition Properties by the Fock Space Relativistic Coupled Cluster Method: Transitions between Different Fock Space Sectors

- Physics, ChemistrySymmetry
- 2020

Pilot applications to the evaluation of transition dipole moments between the closed-shell-like states (vacuum sector) and those dominated by single excitations of the Fermi vacuum in heavy atoms and simple molecules of heavy element compounds are reported.

### Towards the Search for Thallium Nuclear Schiff Moment in Polyatomic Molecules: Molecular Properties of Thallium Monocyanide (TlCN)

- Chemistry, PhysicsAtoms
- 2019

Molecular properties of the thallium monocyanide (Tl·CN) system in its ground electronic state are studied using high-precision ab initio relativistic two-component pseudopotential replacing 60…

### Ab initio study and assignment of electronic states in molecular RaCl

- ChemistryJournal of Quantitative Spectroscopy and Radiative Transfer
- 2021

### Rovibrational structure of the ytterbium monohydroxide molecule and the P,T-violation searches.

- PhysicsThe Journal of chemical physics
- 2021

The rovibrational nuclear wavefunctions are obtained, taking into account the anharmonicity of the potential, and the values of Eeff and Es for the lowest excited vibrational state and determine the l-doubling are obtained.

### CHEMICAL SHIFTS OF X-RAY EMISSION SPECTRA AND EFFECTIVE STATES OF YTTERBIUM IN FLUORIDES: EMBEDDED CLUSTER MODELING OF YbF2 AND YbF3 CRYSTALS

- Physics
- 2017

The YbF2 and YbF3 crystals were studied within the embedded cluster model. The small core relativistic pseudopotentials for the central Yb atom (42 valence electrons) and embedding potentials for Yb…

### Impact of the ligand deformation on the $\mathcal{P}$,$\mathcal{T}$-violation effects in the YbOH molecule

- PhysicsThe Journal of Chemical Physics
- 2022

The ytterbium monohydroxide is a promising molecule for a new physicssearches. It is well known that levels of the opposite parity, separated by theenergy split, so-called $l$-doublets, define the…

### The a3Σ+ state of KCs revisited: hyperfine structure analysis and potential refinement

- PhysicsJournal of Quantitative Spectroscopy and Radiative Transfer
- 2022

### Fourier-transform spectroscopy and relativistic electronic structure calculation on the c3Σ+ state of KCs

- PhysicsJournal of Quantitative Spectroscopy and Radiative Transfer
- 2021

## References

SHOWING 1-10 OF 46 REFERENCES

### Theoretical chemistry and physics of heavy and superheavy elements

- Physics, Chemistry
- 2003

1 Theoretical Chemistry and Physics of Heavy and Superheavy Elements.- 2 Basic elements of relativistic quantum mechanics.- 3 The Chemistry of the Heaviest Elements.- 4 Core and valence electron…

### Basis Set Exchange: A Community Database for Computational Sciences

- Computer ScienceJ. Chem. Inf. Model.
- 2007

The Basis Set Exchange (BSE) is described, a Web portal that provides advanced browsing and download capabilities, facilities for contributing basis set data, and an environment that incorporates tools to foster development and interaction of communities.

### Russ

- Chem. Rev.”, 78, 1263,
- 2009

### Phys

- Rev. Lett.”, 48, 1425,
- 1982

### Spectra of Diatomic Molecules, Molecular Spectra and Molecular Structure

- Spectra of Diatomic Molecules, Molecular Spectra and Molecular Structure
- 1950

### Russ. Chem. Rev

- Russ. Chem. Rev
- 2009

### Phys. Rev. Lett

- Phys. Rev. Lett
- 1982