Concept of effective states of atoms in compounds to describe properties determined by the densities of valence electrons in atomic cores

Abstract

A new approach for describing the effective electronic states of "atoms in compounds" to study the properties of molecules and condensed matter which are circumscribed by the operators heavily concentrated in atomic cores is proposed. Among the properties are hyperfine structure, space parity (P) and time reversal invariance (T) nonconservation effects, chemical shifts of x-ray emission lines (XES), Mössbauer effect, etc. Advantage of the approach is that a good quantitative agreement of predicted and experimental data can be attained even for such difficult cases as XES chemical shifts providing correct quantum-mechanical interpretation of the experimental data. From computational point of view the method can be quite efficient being implemented in the framework of the relativistic pseudopotential theory [Int.J. Quantum Chem. 71, 359 (1999)] and procedures of recovering the wave functions in heavy-atom cores [Int.J. Quantum Chem. 104, 223 (2005)] after a molecular, cluster or periodic structure calculation performed on the basis of pseudoorbitals smoothed near the nuclei within the pseudopotential approximation. We report results of our studies of a number of atomic and molecular systems to demonstrate the capabilities of the approach.

arXiv comment10 pages, 2 figures

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Cited by in corpus (29)

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• Theoretical study of ThF${}^{+}$ in the search for T,P-violation effects: Effective state of a Th atom in ThF${}^{+}$ and ThO compounds
• Theoretical study of HfF${}^{+}$ cation to search for the T,P-odd interactions
• Relativistic coupled-cluster study of RaF as a candidate for parity and time reversal violating interaction
• Study of the scalar-pseudoscalar interaction in the francium atom
• Nuclear magnetization distribution effect in molecules: Ra${}^{+}$ and RaF hyperfine structure
• Approaching meV level for transition energies in the radium monofluoride molecule RaF and radium cation Ra${}^{+}$ by including quantum-electrodynamics effects
• Towards the search of T,P-odd interactions in lead monofluoride, PbF
• TaN molecule as a candidate to search for New physics
• Enhanced effect of CP-violating nuclear magnetic quadrupole moment in HfF${}^{+}$ molecule
• Calculation of P,T-odd interaction constant of PbF using Z-vector method in the relativistic coupled-cluster framework
• The role of QED effects in transition energies of heavy-atom alkaline earth monofluoride molecules: a theoretical study of Ba${}^{+}$, BaF, RaF and E120F
• Zeeman interaction in ${}^3{\Delta }_1$ state of HfF${}^{+}$ to search for the electron electric-dipole-moment
• Search for CP-violating nuclear magnetic quadrupole moment using the LuOH${}^{+}$ cation
• Electronic structure of ytterbium monohydroxide molecule to search for axionlike particles
• Which oxidation state of uranium and thorium as point defects in xenotime is favorable?
• Compound-tunable embedding potential method and its application to fersmite crystal
• Relativistic coupled-cluster study of BaF in search of $\mathcal{C}\mathcal{P}$ violation
• Relativistic coupled-cluster investigation of parity (P) and time-reversal (T) symmetry violations in HgF
• Global and local approaches to population analysis: bonding patterns in superheavy element compounds
• Verification of g-factors for lead monofluoride ground state, PbF
• Role of electron-correlation in the $\mathcal{P},\mathcal{T}$-odd effects of CdH: A relativistic coupled-cluster investigation
• Compound-tunable embedding potential method to model local electronic excitations on $f$-element ions in solids: Pilot relativistic coupled cluster study of Ce and Th impurities in yttrium orthophosphate, YPO${}_4$
• Electron-nucleus scalar-pseudoscalar interaction in PbF: Z-vector study in the relativistic coupled-cluster framework
• Calculation of the magnetic hyperfine structure constant of alkali metals and alkaline earth metal ions using the relativistic coupled-cluster method
• Finite-order method to calculate approximate density matrices in the Fock-space multireference coupled cluster theory
• Effect of the neutron quadrupole distribution in the TaO${}^{+}$ cation
• On the rank-reduced relativistic coupled cluster method