Application of relativistic coupled cluster theory to elastic scattering of electrons from confined Ca atoms

Bharti, Swati; Sahoo, B. K.; Malkar, Pooja; Srivastava, Rajesh

doi:10.1088/1361-6455/ab2b64

Cited by 4 publications

(16 citation statements)

References 49 publications

(84 reference statements)

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“…As a result of these two opposing effects, the study of the static properties of atoms trapped in a variety of situations should prove most interesting. The correlation energy of confined Ca was investigated by Bharti et al [112] using RCC methods, and the trends of correlation energies were similar to that observed in the works of Hasoglu et al [76].…”

Section: Correlation Effects In Confined Atomssupporting

confidence: 72%

“…A combination of DHF and relativistic coupled cluster (RCC) theory was employed to investigate the electronic structure and ionization potentials of Ca@C 60 by Bharti et al [112]. The C 60 in their work is also approximated as an annular square well.…”

Section: Electronic Energies and Wave Functionsmentioning

confidence: 99%

“…For the potential strength of ∼0.3 a.u., the peak of the probability density is shifted to the confining well region, signifying the mixing with the well state wave function. Alterations in the endohedrally confined Ca 4s wave function with variations in the confinement potential parameters have been further investigated by Hasoglu et al [76] using a multiconfiguration Hartree-Fock (MCHF) methodology, and by Bharti et al [112] employing a relativistic coupled cluster (RCC) method. They arrived at similar electronic distributions as in the earlier mentioned works.…”

Section: Electronic Energies and Wave Functionsmentioning

confidence: 99%

“…Bharti et al [112] employed RCC techniques to obtain the altered electronic density of Ca@C 60 as described in Sect. 2.…”

Section: Electron Scattering From A@c 60mentioning

confidence: 99%

“…Fig.32a Differential scattering cross section and b total cross section for elastic electron scattering from confined Ca using DFCP (see text) methodology for various values of the confinement well depth, U[112] …”

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confidence: 99%

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Electronic structure and dynamics of confined atoms

et al. 2021

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Confined atomic systems are of great importance owing a multitude of possible applications in various areas of science and technology. Of particular interest are atoms encaged in the C60 molecule, A@C60, since the near-spherical symmetry of C60 simplifies theoretical studies, and the stability of C60 renders it amenable to experimental examination. A review of investigations of the electronic structure and dynamics of A@C60 is presented in this manuscript focusing on developments in the last decade. Addressed mainly are how the confinement affects electronic structure properties such as ionization potentials, localization of atomic electrons, Shannon entropy, correlation effects, relativistic interactions, and others. In the area of dynamics, photoionization and e-A@C60 scattering are reviewed and summarized, and the major effects of confinement on the dynamical properties, e.g., confinement resonances, hybridization, Wigner time delay, are delineated.

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Section: Correlation Effects In Confined Atomssupporting

confidence: 72%

Section: Electronic Energies and Wave Functionsmentioning

confidence: 99%

Section: Electronic Energies and Wave Functionsmentioning

confidence: 99%

“…Bharti et al [112] employed RCC techniques to obtain the altered electronic density of Ca@C 60 as described in Sect. 2.…”

Section: Electron Scattering From A@c 60mentioning

confidence: 99%

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confidence: 99%

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Electronic structure and dynamics of confined atoms

et al. 2021

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Elastic electron scattering from A@C_n(A = Ca, Mg, n = 60, 20)

Wei¹,

Li²,

Chen

2020

J. Phys. B: At. Mol. Opt. Phys.

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We report on elastic electron scattering cross sections from Ca and Mg confined by C60 and C20 using the optical potential method. We demonstrate the diffuse effect caused by a fullerene cage upon the elastic electron scattering process by employing a commonly used square-well potential and the recently ab initio calculated continuousness electrostatic potential. For Ca@C60, we found that the differential cross sections calculated by the continuousness electrostatic potential model are compatible with the square-well potential model while the square-well potential model tends to overestimate the integrated cross section than the continuousness electrostatic potential model. Results of electron collision from Mg@C20 have shown big discrepancies exist in both of the differential and integrated cross sections between two potentials, which implies that a new ab initio calculated electrostatic potential model should be preferred in future works. Moreover, the elastic scattering cross sections from Ca of the Ca±z@ have been calculated for the first time.

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Sensitivity of correlation effects and Shannon entropy in Be@C₆₀ to the nature of confinement potentials

Saha

Jose

2021

Phys. Scr.

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The multi-configuration Dirac-Fock (MCDF) method is used to study the correlation effects in Be@C60 by investigating the localization properties of the electronic probability density distribution. The confinement environment is simulated by two types of model potentials: (A) the commonly employed compact annular square well (ASW) and (B) the diffusive Gaussian annular square well (GASW). The present work aims to investigate the sensitivity of correlation effects and localization properties to the contrasting nature of the confinement potentials. To accomplish this, the variation of the correlation energy and Shannon’s correlation information entropy with the depth of both confinement potentials are presented to give an idea of the sensitivity of these parameters to the nature of the confining potential. The present work concludes that the correlation energy and the associated electronic structure attributes are extremely susceptible to the nature of the confining potential.

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Application of relativistic coupled cluster theory to elastic scattering of electrons from confined Ca atoms

Cited by 4 publications

References 49 publications

Electronic structure and dynamics of confined atoms

Electronic structure and dynamics of confined atoms

Elastic electron scattering from A@C_n(A = Ca, Mg, n = 60, 20)

Sensitivity of correlation effects and Shannon entropy in Be@C₆₀ to the nature of confinement potentials

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Application of relativistic coupled cluster theory to elastic scattering of electrons from confined Ca atoms

Cited by 4 publications

References 49 publications

Electronic structure and dynamics of confined atoms

Electronic structure and dynamics of confined atoms

Elastic electron scattering from A@C n (A = Ca, Mg, n = 60, 20)

Sensitivity of correlation effects and Shannon entropy in Be@C60 to the nature of confinement potentials

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Product

Resources

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Elastic electron scattering from A@C_n(A = Ca, Mg, n = 60, 20)

Sensitivity of correlation effects and Shannon entropy in Be@C₆₀ to the nature of confinement potentials